Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

    • << < 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    18201 DFH
    ZINC000001090568    		 2 C14 H14 O InChI=1S/C14H14O/c1-14(15
    ,12-8-4-2-5-9-12)13-10-6-
    3-7-11-13/h2-11,15H,1H3;
    GIMDPFBLSKQRNP-UHFFFAOYSA-N    		 OC(c1ccccc1)(c2ccccc2)C; CC(c1ccccc1)(c2
    ccccc2)O; CC(O)(c1ccccc1)c2ccccc2    		 1,1-diphenylethanol
    18202 DFI
    ZINC000006762384    		 0 C8 H15 F2 N O3 InChI=1S/C8H15F2NO3/c1-4(
    2)3-5(11)6(12)8(9,10)7(13
    )14/h4-6,12H,3,11H2,1-2H3
    ,(H,13,14)/t5-,6+/m0/s1;
    SUJALIOOVGLZNM-NTSWFWBYSA-N    		 CC(C)C[CH](N)[CH](O)C(F)(F)C(O)=O; CC(C)
    C[C@H](N)[C@@H](O)C(F)(F)C(O)=O; FC(F)(C
    (=O)O)C(O)C(N)CC(C)C; CC(C)CC(C(C(C(=O)O
    )(F)F)O)N; CC(C)C[C@@H]([C@H](C(C(=O)O)(
    F)F)O)N    		 2,2-DIFLUOROSTATINE
    18203 DFJ
    CHEMBL1232186
    ZINC000024718363    		 1 C28 H29 F4 N3 O9 P2 InChI=1S/C28H29F4N3O9P2/c
    29-27(30,45(39,40)41)20-1
    0-6-18(7-11-20)14-22(25(3
    3)37)35-26(38)23(15-17-4-
    2-1-3-5-17)34-24(36)16-19
    -8-12-21(13-9-19)28(31,32
    )46(42,43)44/h1-13,22-23H
    ,14-16H2,(H2,33,37)(H,34,
    36)(H,35,38)(H2,39,40,41)
    (H2,42,43,44)/t22-,23-/m0
    /s1;
    LGZYIQKUXWAUAL-GOTSBHOMSA-N    		 NC(=O)[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O
    )NC(=O)[CH](Cc2ccccc2)NC(=O)Cc3ccc(cc3)C
    (F)(F)[P](O)(O)=O; c1ccc(cc1)CC(C(=O)NC(
    Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N)NC(=O
    )Cc3ccc(cc3)C(F)(F)P(=O)(O)O; NC(=O)[C@H
    ](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[C
    @H](Cc2ccccc2)NC(=O)Cc3ccc(cc3)C(F)(F)[P
    ](O)(O)=O; c1ccc(cc1)C[C@@H](C(=O)N[C@@H
    ](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N)NC(
    =O)Cc3ccc(cc3)C(F)(F)P(=O)(O)O; FC(F)(c1
    ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)N)Cc2ccc(c
    c2)C(F)(F)P(=O)(O)O)Cc3ccccc3)P(=O)(O)O    		 N-({4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}ACETYL)-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE
    18204 DFK 1 C21 H34 N6 O3 InChI=1S/C21H34N6O3/c1-14
    (28)17(9-5-11-25-21(23)24
    )26-19(29)18-10-6-12-27(1
    8)20(30)16(22)13-15-7-3-2
    -4-8-15/h2-4,7-8,14,16-18
    ,28H,5-6,9-13,22H2,1H3,(H
    ,26,29)(H4,23,24,25)/t14?
    ,16-,17+,18+/m1/s1;
    YKABSBOIBVOPTK-LVQSNCFTSA-N    		 [H]N=C(N)NCCCC(C(C)O)NC(=O)C1CCCN1C(=O)C
    (Cc2ccccc2)N; O=C(NC(CCCNC(=[N@H])N)C(O)
    C)C2N(C(=O)C(N)Cc1ccccc1)CCC2; C[C@@H](O
    )[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O
    )[C@H](N)Cc2ccccc2; C[CH](O)[CH](CCCNC(N
    )=N)NC(=O)[CH]1CCCN1C(=O)[CH](N)Cc2ccccc
    2; [H]/N=C(/N)\NCCC[C@@H](C(C)O)NC(=O)[C
    @@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N    		 D-PHENYLALANYL-N-[(1S)-4-{[(Z)-AMINO(IMINO)METHYL]AMINO}-1-(CHLOROACETYL)BUTYL]-L-PROLINAMIDE;
    D-PHENYLALANYL-PROLYL-ARGINYL-CHLOROMETHANE
    18205 DFL
    DB04429
    ZINC000000057922    		 4 C15 H12 O3 InChI=1S/C15H12O3/c16-11-
    7-5-10(6-8-11)15-9-13(17)
    12-3-1-2-4-14(12)18-15/h1
    -8,15-16H,9H2/t15-/m0/s1;
    ZLHVIYHWWQYJID-HNNXBMFYSA-N    		 O=C2c3c(OC(c1ccc(O)cc1)C2)cccc3; Oc1ccc(
    cc1)[C@@H]2CC(=O)c3ccccc3O2; c1ccc2c(c1)
    C(=O)CC(O2)c3ccc(cc3)O; c1ccc2c(c1)C(=O)
    C[C@H](O2)c3ccc(cc3)O; Oc1ccc(cc1)[CH]2C
    C(=O)c3ccccc3O2    		 2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE;
    4'-HYDROXYFLAVANONE
    18206 DFM
    CHEMBL196526
    DB07651
    ZINC000013674405    		 1 C21 H24 F2 N3 O6 P InChI=1S/C21H24F2N3O6P/c1
    -13(27)25-18(12-14-5-3-2-
    4-6-14)20(29)26-17(19(24)
    28)11-15-7-9-16(10-8-15)2
    1(22,23)33(30,31)32/h2-10
    ,17-18H,11-12H2,1H3,(H2,2
    4,28)(H,25,27)(H,26,29)(H
    2,30,31,32)/t17-,18-/m0/s
    1;
    KPMMESISHWWXNM-ROUUACIJSA-N    		 CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2
    ccc(cc2)C(F)(F)[P](O)(O)=O)C(N)=O; CC(=O
    )NC(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)C(F)(F)
    P(=O)(O)O)C(=O)N; CC(=O)N[CH](Cc1ccccc1)
    C(=O)N[CH](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O
    )C(N)=O; FC(F)(c1ccc(cc1)CC(C(=O)N)NC(=O
    )C(NC(=O)C)Cc2ccccc2)P(=O)(O)O; CC(=O)N[
    C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)
    C(F)(F)P(=O)(O)O)C(=O)N    		 N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE;
    DIFLUOROMETHYLPHOSPHONIC ACID ANALOG
    18207 DFN
    DB01772
    ZINC000005932684    		 2 C22 H20 F N3 O4 InChI=1S/C22H20FN3O4/c1-2
    6-10-17(16-8-13(23)5-6-18
    (16)26)20-19(21(29)25-22(
    20)30)12-3-2-4-14(7-12)24
    -9-15(28)11-27/h2-8,10,15
    ,24,27-28H,9,11H2,1H3,(H,
    25,29,30)/t15-/m0/s1;
    RPGZQOOZHIEPJW-HNNXBMFYSA-N    		 Cn1cc(c2c1ccc(c2)F)C3=C(C(=O)NC3=O)c4ccc
    c(c4)NCC(CO)O; Cn1cc(c2cc(F)ccc12)C3=C(C
    (=O)NC3=O)c4cccc(NC[CH](O)CO)c4; Cn1cc(c
    2c1ccc(c2)F)C3=C(C(=O)NC3=O)c4cccc(c4)NC
    [C@@H](CO)O; O=C4C(c1cccc(NCC(O)CO)c1)=C
    (c3c2cc(F)ccc2n(c3)C)C(=O)N4; Cn1cc(c2cc
    (F)ccc12)C3=C(C(=O)NC3=O)c4cccc(NC[C@H](
    O)CO)c4    		 3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO-1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE
    18208 DFO
    ZINC000006762378    		 0 C8 H15 F2 N O4 InChI=1S/C8H15F2NO4/c1-4(
    2)3-5(11)8(14,15)7(9,10)6
    (12)13/h4-5,14-15H,3,11H2
    ,1-2H3,(H,12,13)/t5-/m0/s
    1;
    LSQJZHZWLIILRU-YFKPBYRVSA-N    		 CC(C)C[C@H](N)C(O)(O)C(F)(F)C(O)=O; CC(C
    )C[C@@H](C(C(C(=O)O)(F)F)(O)O)N; CC(C)CC
    (C(C(C(=O)O)(F)F)(O)O)N; CC(C)C[CH](N)C(
    O)(O)C(F)(F)C(O)=O; FC(F)(C(=O)O)C(O)(O)
    C(N)CC(C)C    		 2,2-DIFLUORO-3-HYDROSTATINE
    18209 DFP
    DB04491
    ZINC000100018862    		 34 C6 H15 O3 P InChI=1S/C6H15O3P/c1-5(2)
    8-10(7)9-6(3)4/h5-6,10H,1
    -4H3;
    BLKXLEPPVDUHBY-UHFFFAOYSA-N    		 CC(C)O[PH](=O)OC(C)C; CC(C)OP(=O)OC(C)C;
    O=P(OC(C)C)OC(C)C    		 DIISOPROPYL PHOSPHONATE
    18210 DFQ
    ZINC000045364177    		 1 C21 H17 Cl2 F N2 O2 InChI=1S/C21H17Cl2FN2O2/c
    1-12(20-16(22)5-6-17(24)2
    1(20)23)28-15-4-7-18-14(1
    0-15)9-13(11-26-18)3-8-19
    (27)25-2/h3-12H,1-2H3,(H,
    25,27)/b8-3+/t12-/m1/s1;
    WADWCVLVMLDBOV-STWLFGJUSA-N    		 CNC(=O)C=Cc1cnc2ccc(O[CH](C)c3c(Cl)ccc(F
    )c3Cl)cc2c1; CNC(=O)\C=C\c1cnc2ccc(O[C@H
    ](C)c3c(Cl)ccc(F)c3Cl)cc2c1; Clc1ccc(F)c
    (Cl)c1C(Oc2ccc3ncc(cc3c2)\C=C\C(=O)NC)C;
    CC(c1c(ccc(c1Cl)F)Cl)Oc2ccc3c(c2)cc(cn3
    )C=CC(=O)NC; C[C@H](c1c(ccc(c1Cl)F)Cl)Oc
    2ccc3c(c2)cc(cn3)/C=C/C(=O)NC    		 (2E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]quinolin-3-yl}-N-methylprop-2-enamide;
    (E)-3-{6-[(1R)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-quinolin-3-yl}-n-methyl-acrylamide
    18211 DFR
    ZINC000024990681    		 1 C7 H14 O5 InChI=1S/C7H14O5/c1-4-6(1
    0)5(2-8)12-7(4,11)3-9/h4-
    6,8-11H,2-3H2,1H3/t4-,5+,
    6-,7+/m0/s1;
    DUZROZVFCQUFGS-BNHYGAARSA-N    		 C[CH]1[CH](O)[CH](CO)O[C]1(O)CO; CC1C(C(
    OC1(CO)O)CO)O; C[C@H]1[C@@H]([C@H](O[C@@
    ]1(CO)O)CO)O; OCC1(O)OC(C(O)C1C)CO; C[C@
    H]1[C@H](O)[C@@H](CO)O[C@]1(O)CO    		 3-deoxy-3-methyl-beta-D-fructofuranose;
    3-DEOXY-3-METHYL-D-FRUCTOSE;
    3-deoxy-3-methyl-beta-D-fructose;
    3-deoxy-3-methyl-fructose
    18212 DFS
    CHEMBL1945163
    ZINC000082154044    		 2 C16 H15 F2 N5 O3 S InChI=1S/C16H15F2N5O3S/c1
    -2-5-27(25,26)23-11-4-3-1
    0(17)13(14(11)18)16(24)22
    -9-6-12-15(19-7-9)21-8-20
    -12/h3-4,6-8,23H,2,5H2,1H
    3,(H,22,24)(H,19,20,21);
    CWDHWLRBSAIDBH-UHFFFAOYSA-N    		 O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(nc2)
    ncn3)CCC; CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)
    Nc2cnc3nc[nH]c3c2)c1F; CCCS(=O)(=O)Nc1cc
    c(c(c1F)C(=O)Nc2cc3c(nc2)nc[nH]3)F    		 2,6-difluoro-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-[(propylsulfonyl)amino]benzamide
    18213 DFT
    DB07652
    ZINC000053683130    		 0 C12 H15 F2 O6 P InChI=1S/C12H15F2O6P/c1-6
    -2-7(9(14)3-8(6)13)11-4-1
    0(15)12(20-11)5-19-21(16,
    17)18/h2-3,10-12,15H,4-5H
    2,1H3,(H2,16,17,18)/t10-,
    11+,12+/m0/s1;
    NMMWBGNJJMNAIJ-QJPTWQEYSA-N    		 O=P(OCC2OC(c1cc(c(F)cc1F)C)CC2O)(O)O; Cc
    1cc(c(cc1F)F)C2CC(C(O2)COP(=O)(O)O)O; Cc
    1cc(c(cc1F)F)[C@H]2C[C@@H]([C@H](O2)COP(
    =O)(O)O)O; Cc1cc([CH]2C[CH](O)[CH](CO[P]
    (O)(O)=O)O2)c(F)cc1F; Cc1cc([C@H]2C[C@H]
    (O)[C@@H](CO[P](O)(O)=O)O2)c(F)cc1F    		 1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE
    18214 DFU
    CHEMBL314772
    ZINC000002585424    		 12 C6 H13 N O3 InChI=1S/C6H13NO3/c1-3-5(
    9)6(10)4(8)2-7-3/h3-10H,2
    H2,1H3/t3-,4+,5+,6-/m0/s1;
    VYOCYWDJTQRZLC-KCDKBNATSA-N    		 OC1C(NCC(O)C1O)C; C[C@@H]1NC[C@@H](O)[C@
    H](O)[C@@H]1O; C[C@H]1[C@H]([C@H]([C@@H]
    (CN1)O)O)O; CC1C(C(C(CN1)O)O)O; C[CH]1NC
    [CH](O)[CH](O)[CH]1O    		 (2S,3R,4S,5R)-2-METHYLPIPERIDINE-3,4,5-TRIOL;
    DEOXYFUCONOJIRIMYCIN
    18215 DFV
    CHEMBL252642
    DB03601
    ZINC000000985403    		 13 C15 H12 O4 InChI=1S/C15H12O4/c16-10-
    3-1-9(2-4-10)14-8-13(18)1
    2-6-5-11(17)7-15(12)19-14
    /h1-7,14,16-17H,8H2/t14-/
    m0/s1;
    FURUXTVZLHCCNA-AWEZNQCLSA-N    		 c1cc(ccc1C2CC(=O)c3ccc(cc3O2)O)O; c1cc(c
    cc1[C@@H]2CC(=O)c3ccc(cc3O2)O)O; Oc1ccc(
    cc1)[C@@H]2CC(=O)c3ccc(O)cc3O2; Oc1ccc(c
    c1)[CH]2CC(=O)c3ccc(O)cc3O2; O=C2c3c(OC(
    c1ccc(O)cc1)C2)cc(O)cc3    		 7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE;
    5-DEOXYFLAVANONE
    18216 DFW
    CHEMBL363302
    DB07653
    ZINC000000383023    		 1 C20 H15 N3 O3 InChI=1S/C20H15N3O3/c24-1
    5(25)11-21-19-17-16(13-7-
    3-1-4-8-13)18(14-9-5-2-6-
    10-14)26-20(17)23-12-22-1
    9/h1-10,12H,11H2,(H,24,25
    )(H,21,22,23);
    VXTCEUDVOCLEJG-UHFFFAOYSA-N    		 OC(=O)CNc1ncnc2oc(c3ccccc3)c(c4ccccc4)c1
    2; O=C(O)CNc1ncnc2oc(c(c12)c3ccccc3)c4cc
    ccc4; c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)N
    CC(=O)O    		 N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE
    18217 DFX
    ZINC000015297146    		 10 C5 H9 F O3 InChI=1S/C5H9FO3/c6-3-1-9
    -2-4(7)5(3)8/h3-5,7-8H,1-
    2H2/t3-,4+,5+/m0/s1;
    YIJTWYXBSRZXRS-VPENINKCSA-N    		 O[C@@H]1COC[C@H](F)[C@H]1O; FC1COCC(O)C1
    O; O[CH]1COC[CH](F)[CH]1O; C1[C@H]([C@@H
    ]([C@H](CO1)F)O)O; C1C(C(C(CO1)F)O)O    		 1,5-anhydro-2-deoxy-2-fluoro-D-xylitol;
    1,2-DEOXY-2-FLUORO-XYLOPYRANOSE
    18218 DFY
    CHEMBL364811
    DB07654
    ZINC000006379141    		 1 C21 H19 N3 O2 InChI=1S/C21H19N3O2/c1-24
    (12-13-25)20-18-17(15-8-4
    -2-5-9-15)19(16-10-6-3-7-
    11-16)26-21(18)23-14-22-2
    0/h2-11,14,25H,12-13H2,1H
    3;
    VDJWWYRYKMXMKA-UHFFFAOYSA-N    		 CN(CCO)c1c2c(c(oc2ncn1)c3ccccc3)c4ccccc4
    ; CN(CCO)c1ncnc2oc(c3ccccc3)c(c4ccccc4)c
    12; n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)N
    (CCO)C    		 (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC
    18219 DFZ
    CHEMBL366312
    DB07655
    ZINC000006475919    		 1 C20 H18 N4 O InChI=1S/C20H18N4O/c25-12
    -11-21-19-17-16(14-7-3-1-
    4-8-14)18(15-9-5-2-6-10-1
    5)24-20(17)23-13-22-19/h1
    -10,13,25H,11-12H2,(H2,21
    ,22,23,24);
    MPJYGQHMIFDQIN-UHFFFAOYSA-N    		 OCCNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
    ; n1c3c(c(nc1)NCCO)c(c(c2ccccc2)n3)c4ccc
    cc4; c1ccc(cc1)c2c3c([nH]c2c4ccccc4)ncnc
    3NCCO    		 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
    18220 DG
    CHEMBL477487
    DB04457
    ZINC000001730395    		 15 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    10-13-8-7(9(17)14-10)12-3
    -15(8)6-1-4(16)5(22-6)2-2
    1-23(18,19)20/h3-6,16H,1-
    2H2,(H2,18,19,20)(H3,11,1
    3,14,17)/t4-,5+,6+/m0/s1;
    LTFMZDNNPPEQNG-KVQBGUIXSA-N    		 O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)
    (O)O; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](
    O)[C@@H](CO[P](O)(O)=O)O3; NC1=Nc2n(cnc2
    C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)
    O3; c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C
    (NC2=O)N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O
    3)COP(=O)(O)O)O)N=C(NC2=O)N    		 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
    18221 DG0 0 C12 H18 O13 InChI=1S/C12H18O13/c13-1-
    2(14)7(9(18)19)25-12(5(1)
    17)24-6-3(15)4(16)11(22)2
    3-8(6)10(20)21/h1-8,11-17
    ,22H,(H,18,19)(H,20,21)/t
    1-,2+,3+,4+,5+,6+,7-,8-,1
    1-,12-/m0/s1;
    IGSYEZFZPOZFNC-MMGXBETBSA-N    		 C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)O)O)O)C
    (=O)O)O)O; O[CH]1O[CH]([CH](O[CH]2O[CH](
    [CH](O)[CH](O)[CH]2O)C(O)=O)[CH](O)[CH]1
    O)C(O)=O; O=C(O)C2OC(O)C(O)C(O)C2OC1OC(C
    (=O)O)C(O)C(O)C1O; [C@@H]1([C@H]([C@H](O
    [C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@
    H](O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O; O[C@
    H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)
    [C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C
    (O)=O    		 4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid;
    DIGALACTURONIC ACID
    18222 DG1
    ZINC000263620430    		 1 C27 H33 N8 O18 P3 InChI=1S/C27H33N8O18P3/c2
    8-23-17-25(32-10-31-23)35
    (11-33-17)27-22(52-54(41,
    42)43)20(38)16(51-27)9-49
    -56(46,47)53-55(44,45)48-
    8-15-19(37)21(39)26(50-15
    )34-6-3-13(14(7-34)24(29)
    40)18(36)12-1-4-30-5-2-12
    /h1-7,10-11,13,15-16,19-2
    2,26-27,37-39H,8-9H2,(H2,
    29,40)(H,44,45)(H,46,47)(
    H2,28,31,32)(H2,41,42,43)
    /t13-,15+,16+,19+,20+,21+
    ,22+,26+,27+/m0/s1;
    FPZCWRGJBUDVSB-BGARNJTLSA-N    		 NC(=O)C1=CN(C=C[CH]1C(=O)c2ccncc2)[CH]3O
    [CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]
    ([CH](O[P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc
    56)[CH](O)[CH]3O; NC(=O)C1=CN(C=C[C@@H]1
    C(=O)c2ccncc2)[C@@H]3O[C@H](CO[P@](O)(=O
    )O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O[P](
    O)(O)=O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H]
    (O)[C@H]3O; c1cnccc1C(=O)C2C=CN(C=C2C(=O
    )N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C
    (C(O4)n5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O; c
    1cnccc1C(=O)[C@H]2C=CN(C=C2C(=O)N)[C@H]3
    [C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P
    @](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)
    n5cnc6c5ncnc6N)OP(=O)(O)O)O)O)O    		 (4S)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE DINUCLEOTIDE;
    {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-ISONICOTINOYLPYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
    18223 DG2
    ZINC000003869234    		 15 C3 H8 O10 P2 InChI=1S/C3H8O10P2/c4-3(5
    )2(13-15(9,10)11)1-12-14(
    6,7)8/h2H,1H2,(H,4,5)(H2,
    6,7,8)(H2,9,10,11)/t2-/m1
    /s1;
    XOHUEYCVLUUEJJ-UWTATZPHSA-N    		 OC(=O)[C@@H](CO[P](O)(O)=O)O[P](O)(O)=O;
    C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O; OC(=O
    )[CH](CO[P](O)(O)=O)O[P](O)(O)=O; C([C@H
    ](C(=O)O)OP(=O)(O)O)OP(=O)(O)O    		 (2R)-2,3-diphosphoglyceric acid;
    2,3-Bisphosphoglyceric acid;
    2,3-bisphosphoglycerate;
    2,3-BPG;
    2,3-diphosphoglyceric acid;
    2,3-diphosphoglycerate;
    2,3-DPG;
    (2~{R})-2,3-diphosphonooxypropanoic acid
    18224 DG3
    CHEMBL54224
    ZINC000013516810    		 57 C10 H16 N5 O12 P3 InChI=1S/C10H16N5O12P3/c1
    1-10-13-8-7(9(16)14-10)12
    -4-15(8)6-2-1-5(25-6)3-24
    -29(20,21)27-30(22,23)26-
    28(17,18)19/h4-6H,1-3H2,(
    H,20,21)(H,22,23)(H2,17,1
    8,19)(H3,11,13,14,16)/t5-
    ,6+/m0/s1;
    HDRRAMINWIWTNU-NTSWFWBYSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[C@H]3CC[C@@H](CO[P
    @](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O3; c
    1nc2c(n1[C@H]3CC[C@H](O3)CO[P@@](=O)(O)O
    [P@](=O)(O)OP(=O)(O)O)N=C(NC2=O)N; NC1=N
    c2n(cnc2C(=O)N1)[CH]3CC[CH](CO[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)O3; c1nc2c(n1C3C
    CC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(
    NC2=O)N    		 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE
    18225 DG4
    ZINC000003869886    		 2 C3 H8 O10 P2 InChI=1S/C3H8O10P2/c4-2(1
    -12-14(6,7)8)3(5)13-15(9,
    10)11/h2,4H,1H2,(H2,6,7,8
    )(H2,9,10,11)/t2-/m0/s1;
    LJQLQCAXBUHEAZ-REOHCLBHSA-N    		 O[CH](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O; C
    ([C@@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O; O[
    C@@H](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O; C
    (C(C(=O)OP(=O)(O)O)O)OP(=O)(O)O    		 phosphono (2S)-2-oxidanyl-3-phosphonooxy-propanoate;
    glycerate 1,3-biphosphate
    18226 DG6
    DB04516
    ZINC000005828787    		 2 C6 H15 O8 P InChI=1S/C6H15O8P/c7-2-1-
    4(8)6(10)5(9)3-14-15(11,1
    2)13/h4-10H,1-3H2,(H2,11,
    12,13)/t4-,5-,6+/m1/s1;
    KLPBNGZTTQNYHR-PBXRRBTRSA-N    		 C(CO)C(C(C(COP(=O)(O)O)O)O)O; C(CO)[C@H]
    ([C@@H](C(COP(=O)(O)O)O)O)O; OCC[CH](O)[
    CH](O)[CH](O)CO[P](O)(O)=O; OCC[C@@H](O)
    [C@H](O)[C@H](O)CO[P](O)(O)=O; O=P(O)(O)
    OCC(O)C(O)C(O)CCO    		 2-DEOXY-GLUCITOL-6-PHOSPHATE
    18227 DG7
    CHEMBL1940501
    ZINC000082158463    		 1 C26 H30 N6 O2 S InChI=1S/C26H30N6O2S/c1-1
    8-7-9-21(10-8-18)32-23(14
    -22(31-32)26(2,3)4)29-24(
    33)30-25-28-20(17-35-25)1
    1-13-34-16-19-6-5-12-27-1
    5-19/h5-10,12,14-15,17H,1
    1,13,16H2,1-4H3,(H2,28,29
    ,30,33);
    FNKUETGWXHXSHJ-UHFFFAOYSA-N    		 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3n
    c(cs3)CCOCc4cccnc4; Cc1ccc(cc1)n2nc(cc2N
    C(=O)Nc3scc(CCOCc4cccnc4)n3)C(C)(C)C; O=
    C(Nc1nc(cs1)CCOCc2cccnc2)Nc4cc(nn4c3ccc(
    cc3)C)C(C)(C)C    		 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea;
    1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyridin-3-ylmethoxy)ethyl)thiazol-2-yl)urea
    18228 DG8
    ZINC000098208793    		 0 C26 H23 N6 O7 P InChI=1S/C26H23N6O7P/c27-
    25-30-23-22(24(34)31-25)2
    9-26(32(23)19-10-17(33)18
    (39-19)11-38-40(35,36)37)
    28-16-9-7-14-5-4-12-2-1-3
    -13-6-8-15(16)21(14)20(12
    )13/h1-9,17-19,33H,10-11H
    2,(H,28,29)(H2,35,36,37)(
    H3,27,30,31,34)/t17-,18+,
    19+/m0/s1;
    OMTGOBLIMHUJJK-IPMKNSEASA-N    		 NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(
    O)=O)O3)c(Nc4ccc5ccc6cccc7ccc4c5c67)nc2C
    (=O)N1; O=P(O)(O)OCC7OC(n2c(nc1c2N=C(N)N
    C1=O)Nc6c3c5c4c(cc3)cccc4ccc5cc6)CC7O; c
    1cc2ccc3ccc(c4c3c2c(c1)cc4)Nc5nc6c(n5C7C
    C(C(O7)COP(=O)(O)O)O)N=C(NC6=O)N; c1cc2c
    cc3ccc(c4c3c2c(c1)cc4)Nc5nc6c(n5[C@H]7C[
    C@@H]([C@H](O7)COP(=O)(O)O)O)N=C(NC6=O)N
    ; NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)
    =O)O3)c(Nc4ccc5ccc6cccc7ccc4c5c67)nc2C(=
    O)N1    		 2'-deoxy-8-(pyren-1-ylamino)guanosine 5'-(dihydrogen phosphate)
    18229 DG9 3 C27 H48 N9 O12 P S2 InChI=1S/C27H48N9O12PS2/c
    1-14(2)18(28)16(50-8-7-30
    -17(37)5-6-31-25(41)22(40
    )27(3,4)11-47-49(42,43)44
    )10-51(45,46)35-9-15-20(3
    8)21(39)26(48-15)36-13-34
    -19-23(29)32-12-33-24(19)
    36/h12-16,18,20-22,26,35,
    38-40H,5-11,28H2,1-4H3,(H
    ,30,37)(H,31,41)(H2,29,32
    ,33)(H2,42,43,44)/t15-,16
    +,18-,20-,21-,22+,26-/m1/
    s1;
    LAWRAYXGFUHBCH-AWSFPXBRSA-N    		 CC(C)C(C(CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2
    ncnc3N)O)O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP
    (=O)(O)O)O)N; CC(C)[C@@H](N)[C@H](C[S](=
    O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2
    cnc3c(N)ncnc23)SCCNC(=O)CCNC(=O)[C@H](O)
    C(C)(C)CO[P](O)(O)=O; O=P(O)(O)OCC(C)(C)
    C(O)C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(
    n2cnc3c(N)ncnc32)C(O)C1O)C(N)C(C)C; CC(C
    )[C@H]([C@H](CS(=O)(=O)NC[C@@H]1[C@H]([C
    @H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)SCCNC(=
    O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)N;
    CC(C)[CH](N)[CH](C[S](=O)(=O)NC[CH]1O[C
    H]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)SCCNC(
    =O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O    		 5'-({[(2R,3R)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-{[oxido(oxo)phosphonio]oxy}butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-methylpentyl]sulfonyl}amino)-5'-deoxyadenosine
    18230 DGA
    ZINC000040164743    		 0 C39 H76 O5 InChI=1S/C39H76O5/c1-3-5-
    7-9-11-13-15-17-19-21-23-
    25-27-29-31-33-38(41)43-3
    6-37(35-40)44-39(42)34-32
    -30-28-26-24-22-20-18-16-
    14-12-10-8-6-4-2/h37,40H,
    3-36H2,1-2H3/t37-/m0/s1;
    UHUSDOQQWJGJQS-QNGWXLTQSA-N    		 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO)OC(=O)CC
    CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)O
    CC(CO)OC(=O)CCCCCCCCCCCCCCCCC; CCCCCCCCC
    CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC
    CCCCCCC; O=C(OC(COC(=O)CCCCCCCCCCCCCCCCC
    )CO)CCCCCCCCCCCCCCCCC    		 DIACYL GLYCEROL
    18231 DGB
    CHEMBL566757
    DB12731
    ZINC000003828115    		 9 C24 H29 N3 O2 InChI=1S/C24H29N3O2/c28-2
    3(12-11-21-8-6-15-25-19-2
    1)26-16-5-4-7-20-13-17-27
    (18-14-20)24(29)22-9-2-1-
    3-10-22/h1-3,6,8-12,15,19
    -20H,4-5,7,13-14,16-18H2,
    (H,26,28)/b12-11+;
    KPBNHDGDUADAGP-VAWYXSNFSA-N    		 c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(=O)C=Cc3
    cccnc3; c1ccc(cc1)C(=O)N2CCC(CC2)CCCCNC(
    =O)/C=C/c3cccnc3; O=C(NCCCCC1CCN(CC1)C(=
    O)c2ccccc2)C=Cc3cccnc3; O=C(/C=C/c1cccnc
    1)NCCCCC2CCN(CC2)C(=O)c3ccccc3; O=C(NCCC
    CC1CCN(CC1)C(=O)c2ccccc2)\C=C\c3cccnc3    		 (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide;
    FK-866
    18232 DGC 0 C6 H8 O6 InChI=1S/C6H8O6/c7-2-1-3(
    5(9)10)12-6(11)4(2)8/h1-2
    ,4,6-8,11H,(H,9,10)/t2-,4
    +,6+/m0/s1;
    IAKKJSVSFCTLRY-YKKSOZKNSA-N    		 C1=C(OC(C(C1O)O)O)C(=O)O; O[C@@H]1OC(=C[
    C@H](O)[C@H]1O)C(O)=O; O[CH]1OC(=C[CH](O
    )[CH]1O)C(O)=O; C1=C(O[C@H]([C@@H]([C@H]
    1O)O)O)C(=O)O; O=C(O)C=1OC(O)C(O)C(O)C=1    		 4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRANURONIC ACID
    18233 DGD
    DB03426
    ZINC000255225655    		 0 C51 H96 O15 InChI=1S/C51H96O15/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-27-29-31-33-42(53)61-
    36-39(64-43(54)34-32-30-2
    8-26-24-22-20-18-16-14-12
    -10-8-6-4-2)37-62-50-49(6
    0)47(58)45(56)41(66-50)38
    -63-51-48(59)46(57)44(55)
    40(35-52)65-51/h39-41,44-
    52,55-60H,3-38H2,1-2H3/t3
    9-,40-,41-,44+,45+,46+,47
    +,48-,49-,50-,51+/m1/s1;
    LDQFLSUQYHBXSX-HXXRYREZSA-N    		 O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC1OC(C
    (O)C(O)C1O)COC2OC(CO)C(O)C(O)C2O)CCCCCCC
    CCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC[C@H
    ](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO
    [C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)
    O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC; CCCCC
    CCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO[
    CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O
    )[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCCCC;
    CCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1
    )COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCC
    CCCCCCCCCCCCCC; CCCCCCCCCCCCCCCCCC(=O)OC
    [C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)
    [C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)
    [C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC    		 DIGALACTOSYL DIACYL GLYCEROL (DGDG)
    18234 DGF
    ZINC000584905526    		 9 C12 H17 N O5 S InChI=1S/C12H17NO5S/c1-6(
    15)7(5-14)11-13-9(12(16)1
    7)10(19-11)8-3-2-4-18-8/h
    5-8,10-11,15H,2-4H2,1H3,(
    H,16,17)/t6-,7-,8-,10+,11
    -/m1/s1;
    FHQOUTNMKXYVEY-MKSGQPMJSA-N    		 C[C@@H](O)[C@@H](C=O)[C@H]1S[C@@H]([C@H]
    2CCCO2)C(=N1)C(O)=O; C[C@H]([C@@H](C=O)[
    C@@H]1N=C(C(S1)[C@H]2CCCO2)C(=O)O)O; CC(
    C(C=O)C1N=C(C(S1)C2CCCO2)C(=O)O)O; C[CH]
    (O)[CH](C=O)[CH]1S[CH]([CH]2CCCO2)C(=N1)
    C(O)=O; O=C(O)C1=NC(SC1C2OCCC2)C(C=O)C(O
    )C    		 (2R,5R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid;
    FAROPENEM PRODUCT, BOUND FORM
    18235 DGG
    DB03979    		 0 C39 H75 O10 P InChI=1S/C39H75O10P/c1-3-
    5-7-9-10-11-12-13-14-15-1
    6-19-23-27-38(42)46-32-37
    (33-48-50(44,45)47-31-36(
    41)30-40)49-39(43)28-24-2
    0-17-18-22-26-35-29-34(35
    )25-21-8-6-4-2/h34-37,40-
    41H,3-33H2,1-2H3,(H,44,45
    )/t34-,35+,36?,37-/m1/s1;
    JWIOKCJPLNKYBQ-JIZALCTLSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO
    )O)OC(=O)CCCCCCCC1CC1CCCCCC; O=P(O)(OCC(
    O)CO)OCC(OC(=O)CCCCCCCC1CC1CCCCCC)COC(=O
    )CCCCCCCCCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC
    [C@H](CO[P@@](=O)(O)OC[C@@H](CO)O)OC(=O)
    CCCCCCC[C@H]1C[C@H]1CCCCCC; CCCCCCCCCCCC
    CCCC(=O)OC[CH](CO[P](O)(=O)OCC(O)CO)OC(=
    O)CCCCCCC[CH]1C[CH]1CCCCCC; CCCCCCCCCCCC
    CCCC(=O)OC[C@H](CO[P@](O)(=O)OCC(O)CO)OC
    (=O)CCCCCCC[C@H]1C[C@H]1CCCCCC    		 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL
    18236 DGH 0 C8 H9 N O3 InChI=1/C8H9NO3/c9-7(8(11
    )12)5-1-3-6(10)4-2-5/h1-4
    ,7,10H,9H2,(H,11,12)/t7-/
    m1/s1/f/h11H;
    LJCWONGJFPCTTL-OVWMGBBEDO    		 N[CH](C(O)=O)c1ccc(O)cc1; O=C(O)C(N)c1cc
    c(O)cc1; c1cc(ccc1C(C(=O)O)N)O; c1cc(ccc
    1[C@H](C(=O)O)N)O; N[C@@H](C(O)=O)c1ccc(
    O)cc1    		 (2R)-AMINO(4-HYDROXYPHENYL)ACETIC ACID
    18237 DGI
    CHEMBL1232205
    DB03491
    ZINC000008215878    		 24 C10 H15 N5 O10 P2 InChI=1S/C10H15N5O10P2/c1
    1-10-13-8-7(9(17)14-10)12
    -3-15(8)6-1-4(16)5(24-6)2
    -23-27(21,22)25-26(18,19)
    20/h3-6,16H,1-2H2,(H,21,2
    2)(H2,18,19,20)(H3,11,13,
    14,17)/t4-,5+,6+/m0/s1;
    CIKGWCTVFSRMJU-KVQBGUIXSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](C
    O[P](O)(=O)O[P](O)(O)=O)O3; c1nc2c(n1[C@
    H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(
    O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O)N1)
    [C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P]
    (O)(O)=O)O3; O=P(O)(O)OP(=O)(O)OCC3OC(n2
    cnc1c2N=C(N)NC1=O)CC3O; c1nc2c(n1C3CC(C(
    O3)COP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N    		 2'-DEOXYGUANOSINE-5'-DIPHOSPHATE
    18238 DGJ
    CHEMBL110458
    DB05018
    ZINC000001636704    		 34 C6 H13 N O4 InChI=1S/C6H13NO4/c8-2-3-
    5(10)6(11)4(9)1-7-3/h3-11
    H,1-2H2/t3-,4+,5+,6-/m1/s
    1;
    LXBIFEVIBLOUGU-DPYQTVNSSA-N    		 OC1C(NCC(O)C1O)CO; C1C(C(C(C(N1)CO)O)O)O
    ; C1[C@@H]([C@H]([C@H]([C@H](N1)CO)O)O)O
    ; OC[CH]1NC[CH](O)[CH](O)[CH]1O; OC[C@H]
    1NC[C@H](O)[C@@H](O)[C@H]1O    		 (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;
    1-deoxygalactonojirimycin
    18239 DGL
    CHEMBL76232
    DB02517
    ZINC000000895124    		 168 C5 H9 N O4 InChI=1S/C5H9NO4/c6-3(5(9
    )10)1-2-4(7)8/h3H,1-2,6H2
    ,(H,7,8)(H,9,10)/t3-/m1/s
    1;
    WHUUTDBJXJRKMK-GSVOUGTGSA-N    		 C(CC(=O)O)[C@H](C(=O)O)N; O=C(O)C(N)CCC(
    =O)O; C(CC(=O)O)C(C(=O)O)N; N[C@H](CCC(O
    )=O)C(O)=O; N[CH](CCC(O)=O)C(O)=O    		 D-GLUTAMIC ACID
    18240 DGM 0 C6 H11 O5 InChI=1/C6H11O5/c7-1-4-6(
    10)5(9)3(8)2-11-4/h2-10H,
    1H2/q+1/t3-,4+,5+,6+/m0/s
    1;
    UENHGZXMWVWJGF-SLPGGIOYBF    		 [CH+]1C(C(C(C(O1)CO)O)O)O; OC[CH]1O[CH+]
    [CH](O)[CH](O)[CH]1O; [CH+]1[C@@H]([C@H]
    ([C@@H]([C@H](O1)CO)O)O)O; OC1C(O)C(O)[C
    H+]OC1CO; OC[C@H]1O[CH+][C@H](O)[C@@H](O
    )[C@@H]1O    		 D-GLUCOPYRANOSYLIUM
    18241 DGN
    CHEMBL1232207
    DB02174
    ZINC000001532609    		 3 C5 H10 N2 O3 InChI=1S/C5H10N2O3/c6-3(5
    (9)10)1-2-4(7)8/h3H,1-2,6
    H2,(H2,7,8)(H,9,10)/t3-/m
    1/s1;
    ZDXPYRJPNDTMRX-GSVOUGTGSA-N    		 C(CC(=O)N)C(C(=O)O)N; O=C(N)CCC(N)C(=O)O
    ; C(CC(=O)N)[C@H](C(=O)O)N; N[CH](CCC(N)
    =O)C(O)=O; N[C@H](CCC(N)=O)C(O)=O    		 D-GLUTAMINE
    18242 DGO
    CHEMBL2115567
    ZINC000004284522    		 12 C6 H10 O4 InChI=1S/C6H10O4/c7-3-5-6
    (9)4(8)1-2-10-5/h1-2,4-9H
    ,3H2/t4-,5-,6+/m1/s1;
    YVECGMZCTULTIS-PBXRRBTRSA-N    		 C=1OC(C(C(C=1)O)O)CO; OC[CH]1OC=C[CH](O)
    [CH]1O; C1=COC(C(C1O)O)CO; OC[C@H]1OC=C[
    C@@H](O)[C@@H]1O; C1=CO[C@@H]([C@H]([C@@
    H]1O)O)CO    		 D-glucal
    18243 DGP
    CHEMBL477487
    DB04457
    ZINC000001730395    		 31 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    10-13-8-7(9(17)14-10)12-3
    -15(8)6-1-4(16)5(22-6)2-2
    1-23(18,19)20/h3-6,16H,1-
    2H2,(H2,18,19,20)(H3,11,1
    3,14,17)/t4-,5+,6+/m0/s1;
    LTFMZDNNPPEQNG-KVQBGUIXSA-N    		 O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
    ; NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C
    @@H](CO[P](O)(O)=O)O3; NC1=Nc2n(cnc2C(=O
    )N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3;
    c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2
    =O)N; c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO
    P(=O)(O)O)O)N=C(NC2=O)N    		 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
    18244 DGQ 1 C15 H31 B10 N3 O8 InChI=1S/C15H31B10N3O8/c2
    9-9(30)5-4-8(11(33)34)28-
    13(36)27-7(10(31)32)3-1-2
    -6-26-12(35)15-14-16(15)1
    8(14)19(14)17(14,15)21(15
    )20(15,16)22(16,18)24(18,
    19)23(17,19,21)25(20,21,2
    2)24/h7-8,14,16-25H,1-6H2
    ,(H,26,35)(H,29,30)(H,31,
    32)(H,33,34)(H2,27,28,36)
    /t7-,8-/m0/s1;
    NYWNLUFFIRQESZ-YUMQZZPRSA-N    		 [BH]1234[BH]567[BH]189[BH]212[BH]33%10[B
    H]454[BH]656[BH]787[BH]911[CH]232[BH]4%1
    05C7612C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C
    @@H](CCC(=O)O)C(=O)O; OC(=O)CC[CH](NC(=O
    )N[CH](CCCCNC(=O)[C]1234[BH]567[BH]89%10
    [BH]%11%12%13[BH]58%14[BH]%11%15%16[BH]%
    12%17%18[BH]9%13%19[BH]16%10[BH]2%17%19[
    CH]3%15%18[BH]47%14%16)C(O)=O)C(O)=O; [B
    H]1234[BH]567[BH]189[BH]212[BH]33%10[BH]
    454[BH]656[BH]787[BH]911[CH]232[BH]4%105
    C7612C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)
    O)C(=O)O; OC(=O)CC[C@H](NC(=O)N[C@@H](CC
    CCNC(=O)[C]1234[BH]567[BH]89%10[BH]%11%1
    2%13[BH]58%14[BH]%11%15%16[BH]%12%17%18[
    BH]9%13%19[BH]16%10[BH]2%17%19[CH]3%15%1
    8[BH]47%14%16)C(O)=O)C(O)=O    		 (S)-2-(3-((S)-1-carboxy-5-(1,2-dicarba-closo-dodecarboranylamido) pentyl)ureido)pentanedioic acid;
    DCCBL
    18245 DGR
    CHEMBL5274121
    ZINC000001751688    		 1 C10 H9 N3 O4 InChI=1S/C10H9N3O4/c14-8(
    3-4-9(15)16)12-13-10(17)7
    -2-1-5-11-6-7/h1-6H,(H,12
    ,14)(H,13,17)(H,15,16)/b4
    -3+;
    PMTJSWVYLYQGEU-ONEGZZNKSA-N    		 c1cc(cnc1)C(=O)NNC(=O)/C=C/C(=O)O; OC(=O
    )C=CC(=O)NNC(=O)c1cccnc1; c1cc(cnc1)C(=O
    )NNC(=O)C=CC(=O)O; OC(=O)\C=C\C(=O)NNC(=
    O)c1cccnc1; O=C(NNC(=O)\C=C\C(=O)O)c1ccc
    nc1    		 (E)-4-(2-Nicotinoylhydrazinyl)-4-oxobut-2-enoic acid
    18246 DGS
    DB01981
    ZINC000005851134    		 17 C6 H10 O8 S InChI=1S/C6H10O8S/c7-3-2-
    1-12-4(3)5(6(8)13-2)14-15
    (9,10)11/h2-8H,1H2,(H,9,1
    0,11)/t2-,3+,4+,5-,6+/m1/
    s1;
    BBGPRYFPTZDJIZ-PHYPRBDBSA-N    		 C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)
    O)OS(=O)(=O)O)O; O[CH]1O[CH]2CO[CH]([CH]
    2O)[CH]1O[S](O)(=O)=O; O=S(=O)(O)OC1C2OC
    C(OC1O)C2O; C1C2C(C(O1)C(C(O2)O)OS(=O)(=
    O)O)O; O[C@H]1O[C@@H]2CO[C@@H]([C@H]2O)[
    C@H]1O[S](O)(=O)=O    		 3,6-anhydro-2-O-sulfo-alpha-D-galactopyranose;
    3,6-ANHYDRO-D-GALACTOSE-2-SULFATE;
    3,6-anhydro-2-O-sulfo-alpha-D-galactose;
    3,6-anhydro-2-O-sulfo-D-galactose;
    3,6-anhydro-2-O-sulfo-galactose
    18247 DGT
    CHEMBL477486
    DB02181
    ZINC000008215755    		 677 C10 H16 N5 O13 P3 InChI=1S/C10H16N5O13P3/c1
    1-10-13-8-7(9(17)14-10)12
    -3-15(8)6-1-4(16)5(26-6)2
    -25-30(21,22)28-31(23,24)
    27-29(18,19)20/h3-6,16H,1
    -2H2,(H,21,22)(H,23,24)(H
    2,18,19,20)(H3,11,13,14,1
    7)/t4-,5+,6+/m0/s1;
    HAAZLUGHYHWQIW-KVQBGUIXSA-N    		 c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP
    (=O)(O)O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=
    O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)O3; NC1=Nc2n(cnc2C(=O
    )N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O
    [P@](O)(=O)O[P](O)(O)=O)O3; O=P(O)(O)OP(
    =O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=
    O)CC3O; c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)
    CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)
    N=C(NC2=O)N    		 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
    18248 DGU
    ZINC000100029328    		 3 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )3(9)4(10)5(11)6(12)13/h1
    -5,8-11H,(H,12,13)/t2-,3+
    ,4+,5-/m0/s1;
    IAJILQKETJEXLJ-RSJOWCBRSA-N    		 C(=O)C(C(C(C(C(=O)O)O)O)O)O; O[CH](C=O)[
    CH](O)[CH](O)[CH](O)C(O)=O; O[C@@H](C=O)
    [C@@H](O)[C@@H](O)[C@H](O)C(O)=O; C(=O)[
    C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O;
    O=C(O)C(O)C(O)C(O)C(O)C=O    		 D-galacturonic acid;
    D-Galacturonate
    18249 DGV
    CHEMBL1783826
    ZINC000071294412    		 2 C26 H33 Cl2 N3 O InChI=1S/C26H33Cl2N3O/c27
    -22-9-4-10-23(28)25(22)21
    -12-17-30(18-13-21)15-6-1
    4-29-26(32)24-11-5-16-31(
    24)19-20-7-2-1-3-8-20/h1-
    4,7-10,21,24H,5-6,11-19H2
    ,(H,29,32)/t24-/m1/s1;
    UWHDLFOAIARROU-XMMPIXPASA-N    		 Clc1cccc(Cl)c1[CH]2CCN(CCCNC(=O)[CH]3CCC
    N3Cc4ccccc4)CC2; Clc1cccc(Cl)c1C2CCN(CC2
    )CCCNC(=O)C3CCCN3Cc4ccccc4; Clc1cccc(Cl)
    c1[C@@H]2CCN(CCCNC(=O)[C@H]3CCCN3Cc4cccc
    c4)CC2; c1ccc(cc1)CN2CCCC2C(=O)NCCCN3CCC
    (CC3)c4c(cccc4Cl)Cl; c1ccc(cc1)CN2CCC[C@
    @H]2C(=O)NCCCN3CCC(CC3)c4c(cccc4Cl)Cl    		 1-benzyl-N-{3-[4-(2,6-dichlorophenyl)piperidin-1-yl]propyl}-D-prolinamide
    18250 DGW
    CHEMBL559569
    ZINC000003964905    		 2 C24 H29 Cl2 N O InChI=1S/C24H29Cl2NO/c1-1
    6-4-2-5-20-19(16)9-8-17(1
    4-23(20)28)15-27-12-10-18
    (11-13-27)24-21(25)6-3-7-
    22(24)26/h2-7,17-18,23,28
    H,8-15H2,1H3/t17-,23-/m0/
    s1;
    OHRDCQFCAWLDBP-SBUREZEXSA-N    		 Cc1cccc2[C@@H](O)C[C@H](CCc12)CN3CC[C@@H
    ](CC3)c4c(Cl)cccc4Cl; Cc1cccc2c1CC[C@@H]
    (C[C@@H]2O)CN3CCC(CC3)c4c(cccc4Cl)Cl; Cc
    1cccc2[CH](O)C[CH](CCc12)CN3CC[CH](CC3)c
    4c(Cl)cccc4Cl; Clc1cccc(Cl)c1C2CCN(CC2)C
    C4CC(O)c3cccc(c3CC4)C; Cc1cccc2c1CCC(CC2
    O)CN3CCC(CC3)c4c(cccc4Cl)Cl    		 (5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
    18251 DGX
    CHEMBL1751
    DB00390
    ZINC000242548690    		 9 C41 H64 O14 InChI=1S/C41H64O14/c1-19-
    36(47)28(42)15-34(50-19)5
    4-38-21(3)52-35(17-30(38)
    44)55-37-20(2)51-33(16-29
    (37)43)53-24-8-10-39(4)23
    (13-24)6-7-26-27(39)14-31
    (45)40(5)25(9-11-41(26,40
    )48)22-12-32(46)49-18-22/
    h12,19-21,23-31,33-38,42-
    45,47-48H,6-11,13-18H2,1-
    5H3/t19-,20-,21-,23-,24+,
    25-,26-,27+,28+,29+,30+,3
    1-,33+,34+,35+,36-,37-,38
    -,39+,40+,41+/m1/s1;
    LTMHDMANZUZIPE-PUGKRICDSA-N    		 O=C1OCC(=C1)C2CCC8(O)C2(C)C(O)CC7C8CCC6C
    C(OC5OC(C(OC4OC(C(OC3OC(C)C(O)C(O)C3)C(O
    )C4)C)C(O)C5)C)CCC67C; C[CH]1O[CH](C[CH]
    (O)[CH]1O)O[CH]2[CH](O)C[CH](O[CH]2C)O[C
    H]3[CH](O)C[CH](O[CH]3C)O[CH]4CC[C]5(C)[
    CH](CC[CH]6[CH]5C[CH](O)[C]7(C)[CH](CC[C
    ]67O)C8=CC(=O)OC8)C4; C[C@H]1O[C@H](C[C@
    H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[
    C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3
    C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H
    ]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=C
    C(=O)OC8)C4; CC1C(C(CC(O1)OC2C(OC(CC2O)O
    C3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(
    CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O; C[C@@H
    ]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O
    [C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C
    @@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]
    6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=
    CC(=O)OC8)O)C)O)C)C)C)O)O    		 DIGOXIN
    18252 DGY
    ZINC000000895140    		 8 C3 H6 O4 InChI=1S/C3H6O4/c4-1-2(5)
    3(6)7/h2,4-5H,1H2,(H,6,7)
    /t2-/m1/s1;
    RBNPOMFGQQGHHO-UWTATZPHSA-N    		 O=C(O)C(O)CO; C(C(C(=O)O)O)O; OC[CH](O)C
    (O)=O; C([C@H](C(=O)O)O)O; OC[C@@H](O)C(
    O)=O    		 (2R)-2,3-DIHYDROXYPROPANOIC ACID
    18253 DGZ 15 C57 H67 N7 O10 InChI=1S/C57H67N7O10/c1-2
    -3-6-22-50(65)60-29-14-13
    -21-47(54(59)69)63-56(71)
    49(36-40-23-27-44(28-24-4
    0)52(67)43-18-9-5-10-19-4
    3)62-51(66)38-74-33-32-73
    -31-30-61-55(70)48(37-41-
    25-26-42-17-11-12-20-45(4
    2)34-41)64-57(72)53(68)46
    (58)35-39-15-7-4-8-16-39/
    h1,4-5,7-12,15-20,23-28,3
    4,46-49,53,68H,3,6,13-14,
    21-22,29-33,35-38,58H2,(H
    2,59,69)(H,60,65)(H,61,70
    )(H,62,66)(H,63,71)(H,64,
    72)/t46-,47+,48+,49+,53+/
    m1/s1;
    DTRONJOHRJXFLK-VGMISYGZSA-N    		 C#CCCCC(=O)NCCCC[C@@H](C(=O)N)NC(=O)[C@H
    ](Cc1ccc(cc1)C(=O)c2ccccc2)NC(=O)COCCOCC
    NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](
    [C@@H](Cc5ccccc5)N)O; C#CCCCC(=O)NCCCCC(
    C(=O)N)NC(=O)C(Cc1ccc(cc1)C(=O)c2ccccc2)
    NC(=O)COCCOCCNC(=O)C(Cc3ccc4ccccc4c3)NC(
    =O)C(C(Cc5ccccc5)N)O; N[CH](Cc1ccccc1)[C
    H](O)C(=O)N[CH](Cc2ccc3ccccc3c2)C(=O)NCC
    OCCOCC(=O)N[CH](Cc4ccc(cc4)C(=O)c5ccccc5
    )C(=O)N[CH](CCCCNC(=O)CCCC#C)C(N)=O; N[C
    @H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc2cc
    c3ccccc3c2)C(=O)NCCOCCOCC(=O)N[C@@H](Cc4
    ccc(cc4)C(=O)c5ccccc5)C(=O)N[C@@H](CCCCN
    C(=O)CCCC#C)C(N)=O; O=C(N)C(NC(=O)C(NC(=
    O)COCCOCCNC(=O)C(NC(=O)C(O)C(N)Cc1ccccc1
    )Cc3cc2ccccc2cc3)Cc4ccc(cc4)C(=O)c5ccccc
    5)CCCCNC(=O)CCCC#C    		 N-((2R,3S,6S,18S,21S)-2-amino-18-(4-benzoylbenzyl)-21-carbamoyl-3-hydroxy-6-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-1-phenyl-11,14-dioxa-5,8,17,20-tetraazapentacosan-25-yl)hex-5-ynamide
    18254 DH1
    CHEMBL37520
    ZINC000024799342    		 5 C17 H22 N4 O4 InChI=1S/C17H22N4O4/c1-24
    -14-6-5-13(25-7-3-2-4-15(
    22)23)9-11(14)8-12-10-20-
    17(19)21-16(12)18/h5-6,9-
    10H,2-4,7-8H2,1H3,(H,22,2
    3)(H4,18,19,20,21);
    ALDCXILJAYAUTH-UHFFFAOYSA-N    		 COc1ccc(OCCCCC(O)=O)cc1Cc2cnc(N)nc2N; CO
    c1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O; O=C(
    O)CCCCOc1cc(c(OC)cc1)Cc2cnc(nc2N)N    		 2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE
    18255 DH2
    CHEMBL209462
    ZINC000000105082    		 2 C15 H12 O7 InChI=1S/C15H12O7/c16-7-4
    -10(19)12-11(5-7)22-15(14
    (21)13(12)20)6-1-2-8(17)9
    (18)3-6/h1-5,14-19,21H/t1
    4-,15+/m1/s1;
    CXQWRCVTCMQVQX-CABCVRRESA-N    		 O[CH]1[CH](Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c
    (O)c3; O=C2c3c(OC(c1ccc(O)c(O)c1)C2O)cc(
    O)cc3O; c1cc(c(cc1[C@H]2[C@@H](C(=O)c3c(
    cc(cc3O2)O)O)O)O)O; c1cc(c(cc1C2C(C(=O)c
    3c(cc(cc3O2)O)O)O)O)O; O[C@H]1[C@@H](Oc2
    cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3    		 (2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE;
    (2S,3S)-TRANS-DIHYDROQUERCETIN
    18256 DH3
    CHEMBL300419
    ZINC000013646361    		 2 C19 H22 N4 O4 InChI=1S/C19H22N4O4/c1-26
    -15-10-12(9-14-11-22-19(2
    1)23-18(14)20)8-13(17(15)
    27-2)6-4-3-5-7-16(24)25/h
    8,10-11H,3,5,7,9H2,1-2H3,
    (H,24,25)(H4,20,21,22,23);
    JAGSWKLZBKKKJP-UHFFFAOYSA-N    		 COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(O)=O)c1O
    C; COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc
    2N)N; O=C(O)CCCC#Cc1cc(cc(OC)c1OC)Cc2cnc
    (nc2N)N    		 2,4-DIAMINO-5-[3',4'-DIMETHOXY-5'-(5-CARBOXYL-1-PENTYNYL)]BENZYL PYRIMIDINE
    18257 DH4 3 C15 H25 N3 O3 S InChI=1S/C15H25N3O3S/c1-1
    5(2)12(14(20)21)17-13(22-
    15)11(9-19)16-10-18-7-5-3
    -4-6-8-18/h9-13,17H,3-8H2
    ,1-2H3,(H,20,21)/b16-10+/
    t11-,12?,13?/m1/s1;
    GIESTXBEHWEDNC-XRSRENSCSA-N    		 CC1(C(NC(S1)[C@H](C=O)/N=C/N2CCCCCC2)C(=
    O)O)C; CC1(C)SC(NC1C(O)=O)[CH](C=O)N=CN2
    CCCCCC2; CC1(C(NC(S1)C(C=O)N=CN2CCCCCC2)
    C(=O)O)C; O=C(O)C1NC(SC1(C)C)C(/N=C/N2CC
    CCCC2)C=O; CC1(C)SC(NC1C(O)=O)[C@@H](C=O
    )N=CN2CCCCCC2    		 2-[(1R)-1-{[(E)-azepan-1-ylmethylidene]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
    Mecillinam, bound form
    18258 DH5
    ZINC000584905529    		 4 C19 H19 Br N4 O4 S InChI=1S/C19H19BrN4O4S/c1
    -12-10-13(8-9-15(12)20)11
    -24-17(21)16(18(25)22-19(
    24)26)23(2)29(27,28)14-6-
    4-3-5-7-14/h3-10H,11,21H2
    ,1-2H3,(H,22,25,26);
    LSIKVMZORUTPRB-UHFFFAOYSA-N    		 Cc1cc(ccc1Br)CN2C(=C(C(=O)NC2=O)N(C)S(=O
    )(=O)c3ccccc3)N; CN(C1=C(N)N(Cc2ccc(Br)c
    (C)c2)C(=O)NC1=O)[S](=O)(=O)c3ccccc3    		 N-(6-amino-1-(4-bromo-3-methylbenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide
    18259 DH6
    CHEMBL5280551
    ZINC000001665286    		 1 C9 H9 N O InChI=1S/C9H9NO/c10-9(11)
    7-6-8-4-2-1-3-5-8/h1-7H,(
    H2,10,11)/b7-6+;
    APEJMQOBVMLION-VOTSOKGWSA-N    		 c1ccc(cc1)/C=C/C(=O)N; NC(=O)C=Cc1ccccc1
    ; c1ccc(cc1)C=CC(=O)N; NC(=O)\C=C\c1cccc
    c1    		 CINNAMIDE
    18260 DH7
    ZINC000058632202    		 1 C30 H46 InChI=1S/C30H46/c1-25(2)1
    5-11-19-29(7)23-13-21-27(
    5)17-9-10-18-28(6)22-14-2
    4-30(8)20-12-16-26(3)4/h9
    -10,15-16,23-24H,11-14,19
    -22H2,1-8H3/b29-23+,30-24
    +;
    PALVLARMLPXARO-HCTXVGCHSA-N    		 CC(=CCC/C(=C/CCC(=C=CC=C=C(CC/C=C(/CCC=C
    (C)C)\C)C)C)/C)C; CC(=CCCC(=CCCC(=C=CC=C
    =C(C)CCC=C(C)CCC=C(C)C)C)C)C; CC(C)=CCCC
    (C)=CCC[C](C)=[C]=[CH][CH]=[C]=[C](C)CCC
    =C(C)CCC=C(C)C; CC(C)=CCCC(/C)=C/CC[C](C
    )=[C@@]=[CH][CH]=[C@]=[C](C)CC\C=C(/C)CC
    C=C(C)C; C(=C(\C)CC\C=C(/C)CC\C=C(/C)C)=
    C\C=C=C(/C)CC/C=C(\C)CC\C=C(/C)C    		 (6E,10R,13S,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,11,13,14,18,22-octaene;
    dehydrosqualene
    18261 DH8
    ZINC000098208799    		 2 C27 H34 N2 O8 InChI=1S/C27H34N2O8/c1-3-
    12-13-8-16-23-27(14-6-4-5
    -7-15(14)28-23)9-17(19(13
    )24(27)35-11(2)31)29(16)2
    5(12)37-26-22(34)21(33)20
    (32)18(10-30)36-26/h3-7,1
    3,16-26,28,30,32-34H,8-10
    H2,1-2H3/b12-3+/t13-,16-,
    17-,18+,19-,20+,21-,22+,2
    3+,24+,25+,26-,27+/m0/s1;
    XIMVERLQIHPDQE-LIEAMVCMSA-N    		 CC=C1C2CC3C4C5(CC(C2C5OC(=O)C)N3C1OC6C(C
    (C(C(O6)CO)O)O)O)c7ccccc7N4; CC=C1[CH]2C
    [CH]3[CH]4Nc5ccccc5[C]46C[CH]([CH]2[CH]6
    OC(C)=O)[N]3[CH]1O[CH]7O[CH](CO)[CH](O)[
    CH](O)[CH]7O; C\C=C1/[C@@H]2C[C@H]3[C@H]
    4Nc5ccccc5[C@]46C[C@@H]([C@H]2[C@H]6OC(C
    )=O)[N@@]3[C@@H]1O[C@@H]7O[C@H](CO)[C@@H
    ](O)[C@H](O)[C@H]7O; O=C(OC6C7C5C(=C/C)\
    C(OC1OC(C(O)C(O)C1O)CO)N4C7CC63c2ccccc2N
    C3C4C5)C; C/C=C/1\[C@@H]2C[C@H]3[C@@H]4[
    C@@]5(C[C@@H]([C@H]2[C@H]5OC(=O)C)[N@]3[
    C@@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O
    6)CO)O)O)O)c7ccccc7N4    		 (2beta,7beta,16S,17R,19E,21beta)-21-(beta-D-glucopyranosyloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate
    18262 DH9
    ZINC000016052407    		 5 C29 H55 N O6 InChI=1S/C29H55NO6/c1-5-7
    -9-11-12-13-14-15-16-18-2
    4(36-29(35)26(30-22-31)20
    -23(3)4)21-27(32)25(28(33
    )34)19-17-10-8-6-2/h22-27
    ,32H,5-21H2,1-4H3,(H,30,3
    1)(H,33,34)/t24-,25-,26-,
    27-/m0/s1;
    FKUNIADJSAJLGB-FWEHEUNISA-N    		 O=C(OC(CC(O)C(C(=O)O)CCCCCC)CCCCCCCCCCC)
    C(NC=O)CC(C)C; CCCCCCCCCCC[C@@H](C[C@H](
    O)[C@H](CCCCCC)C(O)=O)OC(=O)[C@H](CC(C)C
    )NC=O; CCCCCCCCCCC[C@@H](C[C@@H]([C@H](C
    CCCCC)C(=O)O)O)OC(=O)[C@H](CC(C)C)NC=O;
    CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)O)O)OC(=O)
    C(CC(C)C)NC=O; CCCCCCCCCCC[CH](C[CH](O)[
    CH](CCCCCC)C(O)=O)OC(=O)[CH](CC(C)C)NC=O    		 (2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXYHEXADECANOIC ACID
    18263 DHA
    DB02688    		 5 C3 H5 N O2 InChI=1S/C3H5NO2/c1-2(4)3
    (5)6/h1,4H2,(H,5,6);
    UQBOJOOOTLPNST-UHFFFAOYSA-N    		 O=C(O)C(=C)\N; NC(=C)C(O)=O; C=C(C(=O)O)
    N    		 2-AMINO-ACRYLIC ACID;
    2,3-DIDEHYDROALANINE
    18264 DHB
    CHEMBL37537
    DB03946
    ZINC000000013246    		 4 C7 H6 O4 InChI=1S/C7H6O4/c8-5-2-1-
    4(7(10)11)3-6(5)9/h1-3,8-
    9H,(H,10,11);
    YQUVCSBJEUQKSH-UHFFFAOYSA-N    		 OC(=O)c1ccc(O)c(O)c1; O=C(O)c1cc(O)c(O)c
    c1; c1cc(c(cc1C(=O)O)O)O    		 3,4-DIHYDROXYBENZOIC ACID
    18265 DHC
    CHEMBL145
    DB01880
    ZINC000000058172    		 43 C9 H8 O4 InChI=1S/C9H8O4/c10-7-3-1
    -6(5-8(7)11)2-4-9(12)13/h
    1-5,10-11H,(H,12,13)/b4-2
    +;
    QAIPRVGONGVQAS-DUXPYHPUSA-N    		 c1cc(c(cc1C=CC(=O)O)O)O; O=C(O)\C=C\c1cc
    (O)c(O)cc1; OC(=O)C=Cc1ccc(O)c(O)c1; c1c
    c(c(cc1\C=C\C(=O)O)O)O; OC(=O)\C=C\c1ccc
    (O)c(O)c1    		 CAFFEIC ACID;
    3,4-DIHYDROXYCINNAMIC ACID
    18266 DHD 1 C5 H4 O6 InChI=1S/C5H4O6/c6-2(4(8)
    9)1-3(7)5(10)11/h1H2,(H,8
    ,9)(H,10,11);
    TVKBBTQJNQDZRU-UHFFFAOYSA-N    		 C(C(=O)C(=O)O)C(=O)C(=O)O; O=C(C(=O)O)CC
    (=O)C(=O)O; OC(=O)C(=O)CC(=O)C(O)=O    		 2,4-DIOXO-PENTANEDIOIC ACID
    18267 DHE 56 C34 H32 Fe N4 O10 InChI=1S/C34H34N4O10.Fe/c
    1-15-17(5-7-27(39)40)21-1
    0-22-18(6-8-28(41)42)16(2
    )20(36-22)11-25-33(3,13-2
    9(43)44)32(48)24(38-25)12
    -26-34(4,14-30(45)46)31(4
    7)23(37-26)9-19(15)35-21;
    /h9-12H,5-8,13-14H2,1-4H3
    ,(H6,35,36,37,38,39,40,41
    ,42,43,44,45,46,47,48);/q
    ;+2/p-2/t33-,34-;/m1./s1;
    XLQCGNUTSJTZNF-YDXXJHAFSA-L    		 Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=[N]7
    [Fe]3(N45)[N]8=C(C=C7C(C6=O)(C)CC(=O)O)C
    (=O)C(C8=C2)(C)CC(=O)O)C)CCC(=O)O; Cc1c2
    n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=[N]7[Fe]3
    (N45)[N]8=C(C=C7[C@@](C6=O)(C)CC(=O)O)C(
    =O)[C@](C8=C2)(C)CC(=O)O)C)CCC(=O)O; CC1
    =C(CCC(O)=O)C2=Cc3n4[Fe][N@]2C1=CC5=NC(=
    CC6=NC(=Cc4c(C)c3CCC(O)=O)[C@@](C)(CC(O)
    =O)C6=O)[C@@](C)(CC(O)=O)C5=O; CC1=C(CCC
    (O)=O)C2=Cc3n4[Fe][N]2C1=CC5=NC(=CC6=NC(
    =Cc4c(C)c3CCC(O)=O)[C](C)(CC(O)=O)C6=O)[
    C](C)(CC(O)=O)C5=O    		 HEME D
    18268 DHF
    CHEMBL46294
    DB02015
    ZINC000004228265    		 30 C19 H21 N7 O6 InChI=1S/C19H21N7O6/c20-1
    9-25-15-14(17(30)26-19)23
    -11(8-22-15)7-21-10-3-1-9
    (2-4-10)16(29)24-12(18(31
    )32)5-6-13(27)28/h1-4,12,
    21H,5-8H2,(H,24,29)(H,27,
    28)(H,31,32)(H4,20,22,25,
    26,30)/t12-/m0/s1;
    OZRNSSUDZOLUSN-LBPRGKRZSA-N    		 NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)
    N[CH](CCC(O)=O)C(O)=O)N1; O=C(O)C(NC(=O)
    c1ccc(cc1)NCC2=NC=3C(=O)N=C(NC=3NC2)N)CC
    C(=O)O; c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O
    )NCC2=NC3=C(NC2)NC(=NC3=O)N; c1cc(ccc1C(
    =O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=NC3=C(NC
    2)NC(=NC3=O)N; NC1=NC(=O)C2=C(NCC(=N2)CN
    c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N
    1    		 DIHYDROFOLIC ACID
    18269 DHG
    DB07657    		 2 C20 H42 N O6 P InChI=1S/C20H42NO6P/c1-3-
    5-7-8-9-10-11-12-13-15-20
    (23)21-19(14-6-4-2)18-27-
    28(24,25)26-17-16-22/h19,
    22H,3-18H2,1-2H3,(H,21,23
    )(H,24,25)/t19-/m1/s1;
    SLLQAGCLXXPCKZ-LJQANCHMSA-N    		 CCCCCCCCCCCC(=O)NC(CCCC)COP(=O)(O)OCCO;
    CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@](O)(=O
    )OCCO; CCCCCCCCCCCC(=O)N[C@H](CCCC)CO[P@
    @](=O)(O)OCCO; CCCCCCCCCCCC(=O)N[CH](CCC
    C)CO[P](O)(=O)OCCO; O=P(OCC(NC(=O)CCCCCC
    CCCCC)CCCC)(OCCO)O    		 PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER
    18270 DHH
    ZINC000033821269    		 3 C7 H15 N O4 InChI=1S/C7H15NO4/c8-5(7(
    11)12)3-1-2-4-6(9)10/h5-6
    ,9-10H,1-4,8H2,(H,11,12)/
    t5-/m0/s1;
    KSOGSUKZGWOZJN-YFKPBYRVSA-N    		 O=C(O)C(N)CCCCC(O)O; C(CCC(O)O)CC(C(=O)O
    )N; N[CH](CCCCC(O)O)C(O)=O; C(CCC(O)O)C[
    C@@H](C(=O)O)N; N[C@@H](CCCCC(O)O)C(O)=O    		 (S)-2-AMINO-7,7-DIHYDROXYHEPTANOIC ACID
    18271 DHI 5 C6 H10 N3 O2 InChI=1S/C6H9N3O2/c7-5(6(
    10)11)1-4-2-8-3-9-4/h2-3,
    5H,1,7H2,(H,8,9)(H,10,11)
    /p+1/t5-/m1/s1;
    HNDVDQJCIGZPNO-RXMQYKEDSA-O    		 c1c([nH+]c[nH]1)CC(C(=O)O)N; N[CH](Cc1c[
    nH]c[nH+]1)C(O)=O; N[C@H](Cc1c[nH]c[nH+]
    1)C(O)=O; O=C(O)C(N)Cc1cnc[nH+]1; c1c([n
    H+]c[nH]1)C[C@H](C(=O)O)N    		 D-HISTIDINE
    18272 DHJ 0 C7 H11 O7 P InChI=1S/C7H11O7P/c8-5(3-
    7(11)12)4-15(13,14)2-1-6(
    9)10/h1-4H2,(H,9,10)(H,11
    ,12)(H,13,14);
    YKFFQOHPUCXFLE-UHFFFAOYSA-N    		 C(C[P@](=O)(CC(=O)CC(=O)O)O)C(=O)O; OC(=
    O)CC[P@](O)(=O)CC(=O)CC(O)=O; C(CP(=O)(C
    C(=O)CC(=O)O)O)C(=O)O; O=C(O)CCP(=O)(O)C
    C(=O)CC(=O)O; OC(=O)CC[P](O)(=O)CC(=O)CC
    (O)=O    		 4-(2-CARBOXYETHYL)(HYDROXY)PHOSPHORYL]-3-OXOBUTANOIC ACID;
    4-[(2-CARBOXYETHYL)HYDROXYPHOSPHINYL] 3-OXOBUTYRIC ACID
    18273 DHK
    ZINC000103539000    		 21 C7 H10 O5 InChI=1S/C7H10O5/c8-4-1-3
    (7(11)12)2-5(9)6(4)10/h1,
    3,5-6,8-10H,2H2,(H,11,12)
    /t3-,5-,6-/m1/s1;
    YVYKOQWMJZXRRM-UYFOZJQFSA-N    		 O[C@@H]1C[C@@H](C=C(O)[C@H]1O)C(O)=O; O[
    CH]1C[CH](C=C(O)[CH]1O)C(O)=O; C1[C@@H](
    C=C([C@H]([C@@H]1O)O)O)C(=O)O; C1C(C=C(C
    (C1O)O)O)C(=O)O; O=C(O)C1C=C(O)C(O)C(O)C
    1    		 3-DEHYDROSHIKIMATE
    18274 DHL
    CHEMBL602
    DB00847
    ZINC000008034121    		 47 C2 H7 N S InChI=1S/C2H7NS/c3-1-2-4/
    h4H,1-3H2;
    UFULAYFCSOUIOV-UHFFFAOYSA-N    		 SCCN; C(CS)N; NCCS 2-AMINO-ETHANETHIOL;
    2,3-DESHYDROLANTHIONINE
    18275 DHM
    ZINC000002017308    		 4 C10 H20 O InChI=1S/C10H20O/c1-5-9(2
    )7-6-8-10(3,4)11/h5,9,11H
    ,1,6-8H2,2-4H3/t9-/m0/s1;
    XSNQECSCDATQEL-VIFPVBQESA-N    		 C[C@H](CCCC(C)(C)O)C=C; CC(CCCC(C)(C)O)C
    =C; C[CH](CCCC(C)(C)O)C=C; OC(C)(C)CCCC(
    \C=C)C    		 2,6-DIMETHYL-7-OCTEN-2-OL
    18276 DHN 0 C5 H11 N O3 InChI=1/C5H11NO3/c6-4(5(8
    )9)2-1-3-7/h4,7H,1-3,6H2,
    (H,8,9)/t4-/m0/s1/f/h8H;
    CZWARROQQFCFJB-PLBDYLFSDL    		 N[CH](CCCO)C(O)=O; N[C@@H](CCCO)C(O)=O;
    C(CC(C(=O)O)N)CO; C(C[C@@H](C(=O)O)N)CO;
    O=C(O)C(N)CCCO    		 5-HYDROXY NORVALINE
    18277 DHO 0 C24 H40 O4 InChI=1/C24H40O4/c1-14(4-
    9-22(27)28)18-7-8-19-17-6
    -5-15-12-16(25)10-11-23(1
    5,2)20(17)13-21(26)24(18,
    19)3/h14-21,25-26H,4-13H2
    ,1-3H3,(H,27,28)/t14-,15-
    ,16-,17+,18-,19+,20+,21+,
    23+,24-/m1/s1/f/h27H;
    KXGVEGMKQFWNSR-WHIRJYKVDZ    		 C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C
    [CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C; C[C
    @H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H]
    (C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)
    O)C)O)C; CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC
    4C3(CCC(C4)O)C)O)C; C[C@H](CCC(O)=O)[C@H
    ]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@
    ]4(C)[C@H]3C[C@H](O)[C@]12C; O=C(O)CCC(C
    4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C    		 DEOXYCHOLIC ACID
    18278 DHP
    DB03064
    ZINC000053684140    		 1 C14 H23 N O3 InChI=1S/C14H23NO3/c1-2-3
    -4-5-6-7-8-9-10-11-12(16)
    14(18)15-13(11)17/h2-10H2
    ,1H3,(H2,15,16,17,18);
    LXIDJQZEXUQBGG-UHFFFAOYSA-N    		 CCCCCCCCCCC1=C(C(=O)NC1=O)O; CCCCCCCCCCC
    1=C(O)C(=O)NC1=O; O=C1C(=C(O)C(=O)N1)CCC
    CCCCCCC    		 3-DECYL-2,5-DIOXO-4-HYDROXY-3-PYRROLINE
    18279 DHQ
    CHEMBL125200
    DB03722
    ZINC000003803136    		 1 C10 H11 N O InChI=1S/C10H11NO/c1-7-3-
    2-4-9-8(7)5-6-11-10(9)12/
    h2-4H,5-6H2,1H3,(H,11,12);
    RLLZPXDJYADIEU-UHFFFAOYSA-N    		 Cc1cccc2c1CCNC2=O; O=C2c1cccc(c1CCN2)C;
    Cc1cccc2C(=O)NCCc12    		 3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE
    18280 DHR
    DB03430
    ZINC000008100932    		 3 C8 H7 N O2 InChI=1S/C8H7NO2/c9-5-8(1
    1)6-1-3-7(10)4-2-6/h1-4,8
    ,10-11H/t8-/m1/s1;
    HOOOPXDSCKBLFG-MRVPVSSYSA-N    		 c1cc(ccc1C(C#N)O)O; O[CH](C#N)c1ccc(O)cc
    1; O[C@H](C#N)c1ccc(O)cc1; N#CC(O)c1ccc(
    O)cc1; c1cc(ccc1[C@@H](C#N)O)O    		 (2S)-HYDROXY(4-HYDROXYPHENYL)ETHANENITRILE
    18281 DHS
    DB03746    		 10 C7 H10 N O4 InChI=1S/C7H11NO4/c8-4-1-
    3(7(11)12)2-5(9)6(4)10/h1
    ,4-6,9-10H,2,8H2,(H,11,12
    )/p-1/t4-,5+,6+/m0/s1;
    WPZSUTUAATWRPU-KVQBGUIXSA-M    		 C1C(C(C(C=C1C(=O)[O-])N)O)O; N[C@H]1C=C(
    C[C@@H](O)[C@@H]1O)C([O-])=O; N[CH]1C=C(
    C[CH](O)[CH]1O)C([O-])=O; [O-]C(=O)C1=CC
    (N)C(O)C(O)C1; C1[C@H]([C@@H](C(C=C1C(=O
    )[O-])N)O)O    		 3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE
    18282 DHT
    CHEMBL27769
    DB02901
    ZINC000003814360    		 60 C19 H30 O2 InChI=1S/C19H30O2/c1-18-9
    -7-13(20)11-12(18)3-4-14-
    15-5-6-17(21)19(15,2)10-8
    -16(14)18/h12,14-17,21H,3
    -11H2,1-2H3/t12-,14-,15-,
    16-,17-,18-,19-/m0/s1;
    NVKAWKQGWWIWPM-ABEVXSGRSA-N    		 C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C
    @]34C)[C@@H]1CC[C@@H]2O; C[C@]12CCC(=O)C
    [C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[
    C@@H]4O)C; C[C]12CC[CH]3[CH](CC[CH]4CC(=
    O)CC[C]34C)[CH]1CC[CH]2O; CC12CCC(=O)CC1
    CCC3C2CCC4(C3CCC4O)C; O=C2CC1CCC3C(C1(C)
    CC2)CCC4(C3CCC4O)C    		 5-ALPHA-DIHYDROTESTOSTERONE
    18283 DHU 0 C9 H15 N2 O9 P InChI=1/C9H15N2O9P/c12-5-
    1-2-11(9(15)10-5)8-7(14)6
    (13)4(20-8)3-19-21(16,17)
    18/h4,6-8,13-14H,1-3H2,(H
    ,10,12,15)(H2,16,17,18)/t
    4-,6-,7-,8-/m1/s1/f/h10,1
    6-17H;
    NBWDKGJHOHJBRJ-UUVCVCPKDX    		 C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O
    )O; C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H](
    [C@H](O2)COP(=O)(O)O)O)O; O[C@H]1[C@@H](
    O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)
    NC2=O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(
    O)=O)N2CCC(=O)NC2=O; O=C1N(CCC(=O)N1)C2O
    C(C(O)C2O)COP(=O)(O)O    		 5,6-DIHYDROURIDINE-5'-PHOSPHATE
    18284 DHV
    ZINC000001715400    		 0 C5 H11 N O3 InChI=1S/C5H11NO3/c1-5(2,
    9)3(6)4(7)8/h3,9H,6H2,1-2
    H3,(H,7,8)/t3-/m0/s1;
    LDRFQSZFVGJGGP-VKHMYHEASA-N    		 CC(C)(O)[CH](N)C(O)=O; CC(C)(C(C(=O)O)N)
    O; CC(C)([C@H](C(=O)O)N)O; CC(C)(O)[C@@H
    ](N)C(O)=O; O=C(O)C(N)C(O)(C)C    		 3-hydroxy-D-valine;
    D-beta-hydroxyvaline
    18285 DHY
    CHEMBL1284
    DB01702
    ZINC000000388555    		 32 C8 H8 O4 InChI=1S/C8H8O4/c9-6-2-1-
    5(3-7(6)10)4-8(11)12/h1-3
    ,9-10H,4H2,(H,11,12);
    CFFZDZCDUFSOFZ-UHFFFAOYSA-N    		 c1cc(c(cc1CC(=O)O)O)O; OC(=O)Cc1ccc(O)c(
    O)c1; O=C(O)Cc1cc(O)c(O)cc1    		 2-(3,4-DIHYDROXYPHENYL)ACETIC ACID
    18286 DHZ
    CHEMBL1232227
    ZINC000033821270    		 1 C9 H14 N2 O5 InChI=1S/C9H14N2O5/c12-4-
    5-6(13)7(14)8(16-5)11-3-1
    -2-10-9(11)15/h1,3,5-8,12
    -14H,2,4H2,(H,10,15)/t5-,
    6-,7-,8-/m1/s1;
    NVRAAJMSMZQKRW-WCTZXXKLSA-N    		 C1C=CN(C(=O)N1)C2C(C(C(O2)CO)O)O; OC[C@H
    ]1O[C@H]([C@H](O)[C@@H]1O)N2C=CCNC2=O; C
    1C=CN(C(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](
    O2)CO)O)O; OC[CH]1O[CH]([CH](O)[CH]1O)N2
    C=CCNC2=O; O=C1NCC=CN1C2OC(C(O)C2O)CO    		 3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE NUCLEOSIDE
    18287 DI
    ZINC000013522804    		 1 C10 H13 N4 O7 P InChI=1S/C10H13N4O7P/c15-
    5-1-7(21-6(5)2-20-22(17,1
    8)19)14-4-13-8-9(14)11-3-
    12-10(8)16/h3-7,15H,1-2H2
    ,(H,11,12,16)(H2,17,18,19
    )/t5-,6+,7+/m0/s1;
    PHNGFPPXDJJADG-RRKCRQDMSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(
    =O)NC=Nc23; c1nc2c(n1C3CC(C(O3)COP(=O)(O
    )O)O)N=CNC2=O; O[C@H]1C[C@@H](O[C@@H]1CO
    [P](O)(O)=O)n2cnc3C(=O)NC=Nc23; O=C1c2nc
    n(c2N=CN1)C3OC(C(O)C3)COP(=O)(O)O; c1nc2
    c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O
    )N=CNC2=O    		 2'-DEOXYINOSINE-5'-MONOPHOSPHATE
    18288 DI0
    CHEMBL1237072
    DB00954
    ZINC000096095661    		 0 C42 H78 N2 O14 InChI=1S/C42H78N2O14/c1-1
    5-29-42(10,49)37-24(4)32(
    43-30(56-37)21-52-17-16-5
    0-13)22(2)19-40(8,48)36(5
    8-39-33(45)28(44(11)12)18
    -23(3)53-39)25(5)34(26(6)
    38(47)55-29)57-31-20-41(9
    ,51-14)35(46)27(7)54-31/h
    22-37,39,43,45-46,48-49H,
    15-21H2,1-14H3/t22-,23-,2
    4+,25+,26-,27+,28+,29-,30
    -,31+,32+,33-,34+,35+,36-
    ,37-,39+,40-,41-,42-/m1/s
    1;
    WLOHNSSYAXHWNR-DWIOZXRMSA-N    		 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@
    @](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@
    @H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C
    )C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](CO
    CCOC)O[C@H]([C@H]4C)[C@]1(C)O; CC[C@@H]1
    [C@@]([C@H]2[C@H]([C@H]([C@@H](C[C@@]([C
    @@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]
    3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@
    H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O
    )C)N[C@H](O2)COCCOC)C)(C)O; CCC1C(C2C(C(
    C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)
    (C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)NC
    (O2)COCCOC)C)(C)O; CC[CH]1OC(=O)[CH](C)[
    CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[C
    H](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C
    )C)[C](C)(O)C[CH](C)[CH]4N[CH](COCCOC)O[
    CH]([CH]4C)[C]1(C)O; COC1(C)CC(OC(C1O)C)
    OC3C(C)C(=O)OC(CC)C(C)(O)C2C(C)C(NC(O2)C
    OCCOC)C(CC(C(C3C)OC4C(C(CC(O4)C)N(C)C)O)
    (C)O)C    		 Dirithromycin;
    (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethy l-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-7 -yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside
    18289 DI1
    CHEMBL3421914
    ZINC000096174842    		 1 C30 H31 F3 N4 O3 InChI=1S/C30H31F3N4O3/c1-
    3-36-10-12-37(13-11-36)18
    -21-6-5-20(15-25(21)30(31
    ,32)33)29(39)34-23-7-4-19
    (2)27(17-23)40-24-8-9-26-
    22(14-24)16-28(38)35-26/h
    4-9,14-15,17H,3,10-13,16,
    18H2,1-2H3,(H,34,39)(H,35
    ,38);
    AOZPVMOOEJAZGK-UHFFFAOYSA-N    		 CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3c
    cc(C)c(Oc4ccc5NC(=O)Cc5c4)c3; O=C5Nc4c(c
    c(Oc1c(ccc(c1)NC(=O)c2ccc(c(c2)C(F)(F)F)
    CN3CCN(CC)CC3)C)cc4)C5; CCN1CCN(CC1)Cc2c
    cc(cc2C(F)(F)F)C(=O)Nc3ccc(c(c3)Oc4ccc5c
    (c4)CC(=O)N5)C    		 4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo-2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide
    18290 DI2
    CHEMBL100109
    DB07658
    ZINC000169748501    		 1 C21 H33 B N4 O5 InChI=1S/C21H33BN4O5/c1-1
    5(27)24-17(14-16-8-3-2-4-
    9-16)21(29)26-13-7-10-18(
    26)20(28)25-19(22(30)31)1
    1-5-6-12-23/h2-4,8-9,17-1
    9,30-31H,5-7,10-14,23H2,1
    H3,(H,24,27)(H,25,28)/t17
    -,18+,19+/m1/s1;
    UCQIHCRMWNRFNP-QYZOEREBSA-N    		 CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=
    O)N[CH](CCCCN)B(O)O; B([C@H](CCCCN)NC(=O
    )[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O
    )C)(O)O; O=C(NC(B(O)O)CCCCN)C2N(C(=O)C(N
    C(=O)C)Cc1ccccc1)CCC2; CC(=O)N[C@H](Cc1c
    cccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN
    )B(O)O; B(C(CCCCN)NC(=O)C1CCCN1C(=O)C(Cc
    2ccccc2)NC(=O)C)(O)O    		 AC-(D)PHE-PRO-BOROLYS-OH
    18291 DI3
    ZINC000195813491    		 1 C22 H34 B N5 O5 InChI=1S/C22H34BN5O5/c1-1
    5(29)26-17(14-16-8-3-2-4-
    9-16)22(31)28-13-7-10-18(
    28)21(30)27-19(23(32)33)1
    1-5-6-12-20(24)25/h2-4,8-
    9,17-19,32-33H,5-7,10-14H
    2,1H3,(H3,24,25)(H,26,29)
    (H,27,30)/t17-,18+,19+/m1
    /s1;
    HRJAZDKYNLOJRB-QYZOEREBSA-N    		 CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=
    O)N[CH](CCCCC(N)=N)B(O)O; B([C@H](CCCCC(
    =N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2cc
    ccc2)NC(=O)C)(O)O; CC(=O)N[C@H](Cc1ccccc
    1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCC(N)=
    N)B(O)O; B(C(CCCCC(=N)N)NC(=O)C1CCCN1C(=
    O)C(Cc2ccccc2)NC(=O)C)(O)O; O=C(NC(B(O)O
    )CCCCC(=[N@H])N)C2N(C(=O)C(NC(=O)C)Cc1cc
    ccc1)CCC2    		 AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-GLYCINE-OH
    18292 DI4
    DB07659
    ZINC000169748502    		 1 C22 H35 B N4 O5 InChI=1S/C22H35BN4O5/c1-1
    6(28)25-18(15-17-9-4-2-5-
    10-17)22(30)27-14-8-11-19
    (27)21(29)26-20(23(31)32)
    12-6-3-7-13-24/h2,4-5,9-1
    0,18-20,31-32H,3,6-8,11-1
    5,24H2,1H3,(H,25,28)(H,26
    ,29)/t18-,19+,20+/m1/s1;
    AILSWIBFGYYZTK-AABGKKOBSA-N    		 B(C(CCCCCN)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2
    )NC(=O)C)(O)O; CC(=O)N[C@H](Cc1ccccc1)C(
    =O)N2CCC[C@H]2C(=O)N[C@@H](CCCCCN)B(O)O;
    O=C(NC(B(O)O)CCCCCN)C2N(C(=O)C(NC(=O)C)
    Cc1ccccc1)CCC2; B([C@H](CCCCCN)NC(=O)[C@
    @H]1CCCN1C(=O)[C@@H](Cc2ccccc2)NC(=O)C)(
    O)O; CC(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH
    ]2C(=O)N[CH](CCCCCN)B(O)O    		 AC-(D)PHE-PRO-BOROHOMOLYS-OH
    18293 DI5
    DB07660
    ZINC000169748503    		 1 C20 H31 B N4 O5 InChI=1S/C20H31BN4O5/c1-1
    4(26)23-16(13-15-7-3-2-4-
    8-15)20(28)25-12-6-9-17(2
    5)19(27)24-18(21(29)30)10
    -5-11-22/h2-4,7-8,16-18,2
    9-30H,5-6,9-13,22H2,1H3,(
    H,23,26)(H,24,27)/t16-,17
    +,18+/m1/s1;
    YKWKWNKWBGQECF-SQNIBIBYSA-N    		 O=C(NC(B(O)O)CCCN)C2N(C(=O)C(NC(=O)C)Cc1
    ccccc1)CCC2; CC(=O)N[CH](Cc1ccccc1)C(=O)
    N2CCC[CH]2C(=O)N[CH](CCCN)B(O)O; B([C@H]
    (CCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2c
    cccc2)NC(=O)C)(O)O; CC(=O)N[C@H](Cc1cccc
    c1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)B(O
    )O; B(C(CCCN)NC(=O)C1CCCN1C(=O)C(Cc2cccc
    c2)NC(=O)C)(O)O    		 AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH
    18294 DI6
    ZINC000000112609    		 1 C6 H8 N2 O4 InChI=1S/C6H8N2O4/c9-4(10
    )2-1-3-5(11)8-6(12)7-3/h3
    H,1-2H2,(H,9,10)(H2,7,8,1
    1,12)/t3-/m0/s1;
    VWFWNXQAMGDPGG-VKHMYHEASA-N    		 OC(=O)CC[CH]1NC(=O)NC1=O; OC(=O)CC[C@@H]
    1NC(=O)NC1=O; O=C1NC(C(=O)N1)CCC(=O)O; C
    (CC(=O)O)[C@H]1C(=O)NC(=O)N1; C(CC(=O)O)
    C1C(=O)NC(=O)N1    		 3-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]PROPANOIC ACID
    18295 DI7
    CHEMBL180386
    ZINC000006069971    		 0 C11 H15 N O3 InChI=1S/C11H15NO3/c1-6-3
    -8(13)4-7(2)9(6)5-10(12)1
    1(14)15/h3-4,10,13H,5,12H
    2,1-2H3,(H,14,15)/t10-/m0
    /s1;
    LSNDLIKCFHLFKO-JTQLQIEISA-N    		 O=C(O)C(N)Cc1c(cc(O)cc1C)C; Cc1cc(O)cc(C
    )c1C[CH](N)C(O)=O; Cc1cc(O)cc(C)c1C[C@H]
    (N)C(O)=O; Cc1cc(cc(c1CC(C(=O)O)N)C)O; C
    c1cc(cc(c1C[C@@H](C(=O)O)N)C)O    		 2,6-dimethyl-L-tyrosine
    18296 DI8
    CHEMBL447576
    ZINC000003881715    		 0 C10 H11 N O2 InChI=1S/C10H11NO2/c12-10
    (13)9-5-7-3-1-2-4-8(7)6-1
    1-9/h1-4,9,11H,5-6H2,(H,1
    2,13)/t9-/m0/s1;
    BWKMGYQJPOAASG-VIFPVBQESA-N    		 OC(=O)[C@@H]1Cc2ccccc2CN1; O=C(O)C2NCc1c
    cccc1C2; c1ccc2c(c1)CC(NC2)C(=O)O; c1ccc
    2c(c1)C[C@H](NC2)C(=O)O; OC(=O)[CH]1Cc2c
    cccc2CN1    		 (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
    18297 DI9
    ZINC000016052087    		 1 C10 H20 N O3 P InChI=1S/C10H20NO3P/c11-1
    5(12,13-9-5-1-2-6-9)14-10
    -7-3-4-8-10/h9-10H,1-8H2,
    (H2,11,12);
    BDYGAPLPLXNVSE-UHFFFAOYSA-N    		 C1CCC(C1)OP(=O)(N)OC2CCCC2; N[P](=O)(OC1
    CCCC1)OC2CCCC2; O=P(OC1CCCC1)(OC2CCCC2)N    		 DICYCLOPENTYL PHOSPHORAMIDATE
    18298 DIA
    CHEMBL29392
    DB04333
    ZINC000001677582    		 7 C8 H20 N2 InChI=1S/C8H20N2/c9-7-5-3
    -1-2-4-6-8-10/h1-10H2;
    PWGJDPKCLMLPJW-UHFFFAOYSA-N    		 C(CCCCN)CCCN; NCCCCCCCCN OCTANE 1,8-DIAMINE;
    1,8-DIAMINOOCTANE;
    OCTAMETHYLENEDIAMINE;
    1,8-OCTANEDIAMINE
    18299 DIB
    CHEMBL1232234
    ZINC000001587811    		 0 C5 H14 N2 InChI=1S/C5H14N2/c1-7(2)5
    -3-4-6/h3-6H2,1-2H3;
    IUNMPGNGSSIWFP-UHFFFAOYSA-N    		 CN(C)CCCN; NCCCN(C)C 3-AMINO-(DIMETHYLPROPYLAMINE)
    18300 DIC
    CHEMBL24983
    DB04459
    ZINC000000388510    		 1 C9 H4 Cl2 O2 InChI=1S/C9H4Cl2O2/c10-7-
    5-3-1-2-4-6(5)9(12)13-8(7
    )11/h1-4H;
    SUGXUUGGLDCZKB-UHFFFAOYSA-N    		 ClC=1OC(=O)c2ccccc2C=1Cl; ClC1=C(Cl)c2cc
    ccc2C(=O)O1; c1ccc2c(c1)C(=C(OC2=O)Cl)Cl    		 3,4-DICHLOROISOCOUMARIN
    18301 DID
    CHEMBL25105
    DB03808
    ZINC000001705403    		 1 C20 H26 N4 O2 InChI=1S/C20H26N4O2/c21-1
    9(22)15-5-9-17(10-6-15)25
    -13-3-1-2-4-14-26-18-11-7
    -16(8-12-18)20(23)24/h5-1
    2H,1-4,13-14H2,(H3,21,22)
    (H3,23,24);
    OQLKNTOKMBVBKV-UHFFFAOYSA-N    		 c1cc(ccc1C(=N)N)OCCCCCCOc2ccc(cc2)C(=N)N
    ; NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(N)=N)c
    c1; O(c1ccc(cc1)C(=[N@H])N)CCCCCCOc2ccc(
    C(=[N@H])N)cc2    		 4,4'[1,6-HEXANEDIYLBIS(OXY)]BISBENZENECARBOXIMIDAMIDE
    18302 DIE
    CHEMBL30014
    ZINC000002004532    		 2 C10 H14 O InChI=1S/C10H14O/c1-3-8-6
    -5-7-9(4-2)10(8)11/h5-7,1
    1H,3-4H2,1-2H3;
    METWAQRCMRWDAW-UHFFFAOYSA-N    		 CCc1cccc(CC)c1O; Oc1c(cccc1CC)CC; CCc1cc
    cc(c1O)CC    		 2,6-diethylphenol
    18303 DIF
    CHEMBL139
    DB00586
    ZINC000000001281    		 50 C14 H11 Cl2 N O2 InChI=1S/C14H11Cl2NO2/c15
    -10-5-3-6-11(16)14(10)17-
    12-7-2-1-4-9(12)8-13(18)1
    9/h1-7,17H,8H2,(H,18,19);
    DCOPUUMXTXDBNB-UHFFFAOYSA-N    		 c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl; OC(=
    O)Cc1ccccc1Nc2c(Cl)cccc2Cl; Clc2cccc(Cl)
    c2Nc1ccccc1CC(=O)O    		 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID;
    DICLOFENAC
    18304 DIG
    CHEMBL259905
    ZINC000003870709    		 2 C6 H13 N O4 InChI=1S/C6H13NO4/c8-1-3-
    5(10)6(11)4(2-9)7-3/h3-11
    H,1-2H2/t3-,4+,5-,6-/m1/s
    1;
    PFYHYHZGDNWFIF-JGWLITMVSA-N    		 C(C1C(C(C(N1)CO)O)O)O; C([C@H]1[C@H]([C@
    @H]([C@H](N1)CO)O)O)O; OC[C@@H]1N[C@H](C
    O)[C@@H](O)[C@@H]1O; OC[CH]1N[CH](CO)[CH
    ](O)[CH]1O; OC1C(NC(CO)C1O)CO    		 2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL
    18305 DIH 43 C12 H17 N4 O3 InChI=1S/C12H16N4O3/c17-5
    -8-3-16(4-9(8)18)2-7-1-13
    -11-10(7)14-6-15-12(11)19
    /h1,6,8-9,13,17-18H,2-5H2
    ,(H,14,15,19)/p+1/t8-,9+/
    m1/s1;
    AFNHHLILYQEHKK-BDAKNGLRSA-O    		 c1c(c2c([nH]1)C(=O)NC=N2)C[NH+]3CC(C(C3)
    O)CO; c1c(c2c([nH]1)C(=O)NC=N2)C[NH+]3C[
    C@@H]([C@H](C3)O)CO; OC[CH]1C[NH+](C[CH]
    1O)Cc2c[nH]c3C(=O)NC=Nc23; OC[C@H]1C[NH+
    ](C[C@@H]1O)Cc2c[nH]c3C(=O)NC=Nc23    		 7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
    18306 DII
    CHEMBL1232236
    DB02127
    ZINC000002039561    		 4 C7 H17 O3 P InChI=1S/C7H17O3P/c1-6(2)
    9-11(5,8)10-7(3)4/h6-7H,1
    -5H3;
    WOAFDHWYKSOANX-UHFFFAOYSA-N    		 CC(C)OP(=O)(C)OC(C)C; CC(C)O[P](C)(=O)OC
    (C)C; O=P(OC(C)C)(OC(C)C)C    		 METHYLPHOSPHONIC ACID DIISOPROPYL ESTER
    18307 DIJ
    ZINC000019682858    		 6 C9 H9 Br O InChI=1S/C9H9BrO/c10-9-5-
    3-8(4-6-9)2-1-7-11/h3-7H,
    1-2H2;
    RXZJWVPNFPPSEM-UHFFFAOYSA-N    		 c1cc(ccc1CCC=O)Br; Brc1ccc(CCC=O)cc1 3-(4-bromophenyl)propanal
    18308 DIK
    ZINC000058638408    		 4 C18 H23 N O4 InChI=1S/C18H23NO4/c1-13(
    2)12-16(20)11-8-14-6-9-15
    (10-7-14)19-17(21)4-3-5-1
    8(22)23/h6-7,9-10,12H,3-5
    ,8,11H2,1-2H3,(H,19,21)(H
    ,22,23);
    SZAPYZUSRJAHQP-UHFFFAOYSA-N    		 CC(=CC(=O)CCc1ccc(cc1)NC(=O)CCCC(=O)O)C;
    CC(C)=CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1
    ; O=C(O)CCCC(=O)Nc1ccc(cc1)CCC(=O)\C=C(/
    C)C    		 5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxopentanoic acid
    18309 DIL
    ZINC000000388313    		 0 C6 H13 N O2 InChI=1S/C6H13NO2/c1-3-4(
    2)5(7)6(8)9/h4-5H,3,7H2,1
    -2H3,(H,8,9)/t4-,5-/m1/s1;
    AGPKZVBTJJNPAG-RFZPGFLSSA-N    		 CC[C@@H](C)[C@@H](N)C(O)=O; CCC(C)C(C(=O
    )O)N; CC[CH](C)[CH](N)C(O)=O; O=C(O)C(N)
    C(C)CC; CC[C@@H](C)[C@H](C(=O)O)N    		 D-ISOLEUCINE
    18310 DIM 0 C14 H20 N9 O3 InChI=1S/C14H19N9O3/c1-22
    -5-9(18-7-24)19-12(22)14(
    26)21-10-6-23(2)11(20-10)
    13(25)17-4-3-8(15)16/h5-7
    H,3-4H2,1-2H3,(H3,15,16)(
    H,17,25)(H,18,24)(H,21,26
    )/p+1;
    WISSDOJERIUENW-UHFFFAOYSA-O    		 Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)NCC
    C(N)=[NH2+]; Cn1cc(nc1C(=O)Nc2cn(c(n2)C(
    =O)NCCC(=[NH2+])N)C)NC=O; O=C(c2nc(NC(=O
    )c1nc(NC=O)cn1C)cn2C)NCCC(=[NH2+])\N    		 DIIMIDAZOLE LEXITROPSIN
    18311 DIN
    CHEMBL204394
    DB07661
    ZINC000000388551    		 2 C10 H8 O2 InChI=1S/C10H8O2/c11-8-4-
    5-9-7(6-8)2-1-3-10(9)12/h
    1-6,11-12H;
    FZZQNEVOYIYFPF-UHFFFAOYSA-N    		 c1cc2cc(ccc2c(c1)O)O; Oc1ccc2c(O)cccc2c1
    ; Oc1cccc2c1ccc(O)c2    		 1,6-DIHYDROXY NAPHTHALENE
    18312 DIO
    CHEMBL453716
    DB03316
    ZINC000001648204    		 0 C4 H8 O2 InChI=1S/C4H8O2/c1-2-6-4-
    3-5-1/h1-4H2;
    RYHBNJHYFVUHQT-UHFFFAOYSA-N    		 C1COCCO1; O1CCOCC1 1,4-DIETHYLENE DIOXIDE
    18313 DIP
    CHEMBL1232240
    ZINC000001693404    		 0 C10 H23 N InChI=1S/C10H23N/c1-3-5-7
    -9-11-10-8-6-4-2/h11H,3-1
    0H2,1-2H3;
    JACMPVXHEARCBO-UHFFFAOYSA-N    		 CCCCCNCCCCC; N(CCCCC)CCCCC DIPENTYLAMINE
    18314 DIQ
    ZINC000033821272    		 3 C11 H19 N O2 InChI=1S/C11H19NO2/c1-12-
    7-9-5-3-2-4-8(9)6-10(12)1
    1(13)14/h8-10H,2-7H2,1H3,
    (H,13,14)/t8-,9+,10-/m0/s
    1;
    YKQLYDHGCIEUMU-AEJSXWLSSA-N    		 O=C(O)C2N(CC1CCCCC1C2)C; C[N@@]1C[C@H]2C
    CCC[C@H]2C[C@H]1C(=O)O; CN1C[C@H]2CCCC[C
    @H]2C[C@H]1C(O)=O; CN1C[CH]2CCCC[CH]2C[C
    H]1C(O)=O; CN1CC2CCCCC2CC1C(=O)O    		 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID
    18315 DIR
    DB02499    		 3 C4 H10 N4 O3 InChI=1S/C4H10N4O3/c5-2(3
    (9)10)1-7-4(6)8-11/h2,11H
    ,1,5H2,(H,9,10)(H3,6,7,8)
    /t2-/m0/s1;
    RPHCSGPGZUWMRV-REOHCLBHSA-N    		 N[CH](CNC(N)=NO)C(O)=O; C([C@@H](C(=O)O)
    N)N/C(=N/O)/N; N[C@@H](CN\C(N)=N\O)C(O)=
    O; O=C(O)C(N)CN\C(=N\O)N; C(C(C(=O)O)N)N
    C(=NO)N    		 3-{[(E)-AMINO(HYDROXYIMINO)METHYL]AMINO}ALANINE;
    DINOR-N(OMEGA)-HYDROXY-L-ARGININE
    18316 DIS 0 H2 O InChI=1/H2O/h1H2;
    XLYOFNOQVPJJNP-UHFFFAOYAF    		 O DISORDERED SOLVENT
    18317 DIT
    CHEMBL1182165
    ZINC000004215707    		 0 C46 H50 N6 O2 InChI=1S/C46H48N6O2/c1-53
    -35-5-9-41-37(27-35)45-39
    -29-51(21-15-33(39)3-7-43
    (45)47-41)25-23-49-17-11-
    31(12-18-49)32-13-19-50(2
    0-14-32)24-26-52-22-16-34
    -4-8-44-46(40(34)30-52)38
    -28-36(54-2)6-10-42(38)48
    -44/h3-10,15-16,21-22,27-
    32H,11-14,17-20,23-26H2,1
    -2H3/p+2;
    NHUWXMNVGMRODJ-UHFFFAOYSA-P    		 COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CC5)C6C
    CN(CC6)CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%
    10c9c8c7)cc4c3c2c1; COc1ccc2c(c1)c3c([nH
    ]2)ccc4c3c[n+](cc4)CCN5CCC(CC5)C6CCN(CC6
    )CC[n+]7ccc8ccc9c(c8c7)c1cc(ccc1[nH]9)OC
    ; O(c3cc4c2c1c[n+](ccc1ccc2nc4cc3)CCN%10
    CCC(C9CCN(CC[n+]8cc7c6c5cc(OC)ccc5nc6ccc
    7cc8)CC9)CC%10)C    		 DITERCALINIUM
    18318 DIU
    CHEMBL1232243
    DB04674
    ZINC000003860382    		 23 C7 H4 I2 O3 InChI=1S/C7H4I2O3/c8-3-1-
    4(7(11)12)6(10)5(9)2-3/h1
    -2,10H,(H,11,12);
    DHZVWQPHNWDCFS-UHFFFAOYSA-N    		 c1c(cc(c(c1C(=O)O)O)I)I; Ic1cc(C(=O)O)c(
    O)c(I)c1; OC(=O)c1cc(I)cc(I)c1O    		 2-HYDROXY-3,5-DIIODO-BENZOIC ACID;
    2-HYDROXY-3,5-DIIODOBENZOIC ACID
    18319 DIV
    DB04171
    ZINC000000901763    		 0 C5 H11 N O2 InChI=1S/C5H11NO2/c1-3-5(
    2,6)4(7)8/h3,6H2,1-2H3,(H
    ,7,8)/t5-/m1/s1;
    GCHPUFAZSONQIV-RXMQYKEDSA-N    		 O=C(O)C(N)(C)CC; CCC(C)(C(=O)O)N; CC[C@]
    (C)(C(=O)O)N; CC[C](C)(N)C(O)=O; CC[C@@]
    (C)(N)C(O)=O    		 D-ISOVALINE
    18320 DIW
    ZINC000096094840    		 4 C26 H29 N2 O3 S InChI=1S/C26H28N2O3S/c1-2
    6(2)22-12-5-7-14-24(22)27
    (3)25(26)15-8-10-20-16-18
    -28(17-9-19-32(29,30)31)2
    3-13-6-4-11-21(20)23/h4-8
    ,10-16,18H,9,17,19H2,1-3H
    3/p+1;
    NTABMUJQZABQGD-UHFFFAOYSA-O    		 CC1(c2ccccc2N(C1=CC=Cc3cc[n+](c4c3cccc4)
    CCCS(=O)(=O)O)C)C; CN1c2ccccc2C(C)(C)C1=
    CC=Cc3cc[n+](CCC[S](O)(=O)=O)c4ccccc34;
    CC\1(c2ccccc2N(/C1=C/C=C/c3cc[n+](c4c3cc
    cc4)CCCS(=O)(=O)O)C)C; CN\1c2ccccc2C(C)(
    C)C\1=C\C=C\c3cc[n+](CCC[S](O)(=O)=O)c4c
    cccc34; O=S(=O)(O)CCC[n+]2c1c(cccc1)c(cc
    2)\C=C\C=C4\N(c3ccccc3C4(C)C)C    		 1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium
    18321 DIX
    ZINC000008205016    		 0 C9 H19 N InChI=1S/C9H19N/c1-10-8-4
    -7-9-5-2-3-6-9/h9-10H,2-8
    H2,1H3;
    XQXPWKNEZKBRNQ-UHFFFAOYSA-N    		 N(CCCC1CCCC1)C; CNCCCC1CCCC1 METHYL(CYCLOPENTYL-PROPYL)AMINE
    18322 DIY
    ZINC000006778683    		 0 C9 H19 N InChI=1S/C9H19N/c1-2-3-5-
    9-6-4-7-10-8-9/h9-10H,2-8
    H2,1H3/t9-/m1/s1;
    HWWOYRDUDOPLLL-SECBINFHSA-N    		 N1CCCC(CCCC)C1; CCCC[C@@H]1CCCNC1; CCCCC
    1CCCNC1; CCCC[CH]1CCCNC1    		 5-BUTYLPIPERIDINE
    18323 DIZ
    CHEMBL361103    		 2 C23 H15 Cl2 I N2 O4 InChI=1S/C23H15Cl2IN2O4/c
    24-14-5-1-12(2-6-14)19-21
    (29)27-18-10-9-16(26)11-1
    7(18)22(30)28(19)20(23(31
    )32)13-3-7-15(25)8-4-13/h
    1-11,19-20H,(H,27,29)(H,3
    1,32)/t19-,20-/m0/s1;
    HQEQUYKKMMKSSX-PMACEKPBSA-N    		 c1cc(ccc1C2C(=O)Nc3ccc(cc3C(=O)N2C(c4ccc
    (cc4)Cl)C(=O)O)I)Cl; c1cc(ccc1[C@H]2C(=O
    )Nc3ccc(cc3C(=O)N2[C@@H](c4ccc(cc4)Cl)C(
    =O)O)I)Cl; Clc1ccc(cc1)C(C(=O)O)N3C(=O)c
    4cc(I)ccc4NC(=O)C3c2ccc(Cl)cc2; OC(=O)[C
    H](N1[CH](C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl
    )cc3)c4ccc(Cl)cc4; OC(=O)[C@@H](N1[C@H](
    C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl)cc3)c4ccc
    (Cl)cc4    		 (4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1,2,3,5-TETRAHYDRO-4H-1,4-BENZODIAZEPIN-4-YL]ACETIC ACID;
    DI-CHLORO-BENZO-DIAZEPINE
    18324 DJ0 7 C16 H14 F2 O2 InChI=1S/C16H14F2O2/c17-1
    4-9-13(7-4-8-19)16(15(18)
    10-14)20-11-12-5-2-1-3-6-
    12/h1-3,5-6,8-10H,4,7,11H
    2;
    SMGWBKIRLMNBMH-UHFFFAOYSA-N    		 c1ccc(cc1)COc2c(cc(cc2F)F)CCC=O; Fc1cc(F
    )c(OCc2ccccc2)c(CCC=O)c1    		 3-[3,5-bis(fluoranyl)-2-phenylmethoxy-phenyl]propanal
    18325 DJ1 1 C30 H41 N5 O3 S InChI=1S/C30H41N5O3S/c1-3
    0(2,3)38-29(37)35-24(15-2
    2-18-32-26-13-7-6-12-25(2
    2)26)19-39-20-27(34-23-10
    -4-5-11-23)28(36)33-17-21
    -9-8-14-31-16-21/h6-9,12-
    14,16,18,23-24,27,32,34H,
    4-5,10-11,15,17,19-20H2,1
    -3H3,(H,33,36)(H,35,37)/t
    24-,27-/m0/s1;
    AQDOXNFDADPPBW-IGKIAQTJSA-N    		 CC(C)(C)OC(=O)N[C@H](CSC[C@H](NC1CCCC1)C
    (=O)NCc2cccnc2)Cc3c[nH]c4ccccc34; CC(C)(
    C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSCC(C(=O)N
    Cc3cccnc3)NC4CCCC4; CC(C)(C)OC(=O)N[CH](
    CSC[CH](NC1CCCC1)C(=O)NCc2cccnc2)Cc3c[nH
    ]c4ccccc34; CC(C)(C)OC(=O)N[C@@H](Cc1c[n
    H]c2c1cccc2)CSC[C@@H](C(=O)NCc3cccnc3)NC
    4CCCC4; C4(NC(C(=O)NCc1cccnc1)CSCC(Cc2cn
    c3c2cccc3)NC(=O)OC(C)(C)C)CCCC4    		 tert-butyl [(2S)-1-{[(2R)-2-(cyclopentylamino)-3-oxo-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-(1H-indol-3-yl)propan-2-yl]carbamate
    18326 DJ2 1 C10 H14 N6 O4 InChI=1S/C10H14N6O4/c11-8
    -5-9(14-2-13-8)16(3-15-5)
    10-7(18)6(17)4(20-10)1-19
    -12/h2-4,6-7,10,17-18H,1,
    12H2,(H2,11,13,14)/t4-,6-
    ,7-,10-/m1/s1;
    NHSVFFNZROZDBB-KQYNXXCUSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CON)O)O)N;
    NOC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc
    nc23; NOC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n
    2cnc3c(N)ncnc23; c1nc(c2c(n1)n(cn2)[C@H]
    3[C@@H]([C@@H]([C@H](O3)CON)O)O)N    		 (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(azanyloxymethyl)oxolane-3,4-diol
    18327 DJ3
    CHEMBL69439
    ZINC000004095494    		 5 C20 H30 O3 InChI=1S/C20H30O3/c1-2-3-
    4-5-6-7-8-9-10-11-12-13-1
    5-18-19(23-18)16-14-17-20
    (21)22/h6-7,9-13,15,18-19
    H,2-5,8,14,16-17H2,1H3,(H
    ,21,22)/b7-6-,10-9-,12-11
    +,15-13+/t18-,19-/m0/s1;
    UFPQIRYSPUYQHK-WAQVJNLQSA-N    		 CCCCCC=CCC=CC=CC=C[CH]1O[CH]1CCCC(O)=O;
    CCCCC/C=C\C\C=C/C=C/C=C/[C@@H]1O[C@H]1CC
    CC(O)=O; CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1[
    C@@H](O1)CCCC(=O)O; CCCCCC=CCC=CC=CC=CC1
    C(O1)CCCC(=O)O    		 5S-5,6-oxido-7,9-trans-11,14-cis-eicosatetraenoic acid
    18328 DJ4 2 C19 H20 F3 N3 O3 InChI=1S/C19H20F3N3O3/c20
    -19(21,22)15-4-1-13(2-5-1
    5)10-24-8-7-17(11-24)23-1
    6-6-3-14(12-26)18(9-16)25
    (27)28/h1-6,9,17,23,26H,7
    -8,10-12H2/t17-/m0/s1;
    BDIGVJQSNTVCKR-KRWDZBQOSA-N    		 c1cc(ccc1CN2CC[C@@H](C2)Nc3ccc(c(c3)[N+]
    (=O)[O-])CO)C(F)(F)F; [O-][N+](=O)c1cc(c
    cc1CO)NC1CCN(Cc2ccc(cc2)C(F)(F)F)C1; c1c
    c(ccc1CN2CCC(C2)Nc3ccc(c(c3)[N+](=O)[O-]
    )CO)C(F)(F)F; OCc1ccc(N[CH]2CCN(C2)Cc3cc
    c(cc3)C(F)(F)F)cc1[N+]([O-])=O; OCc1ccc(
    N[C@H]2CCN(C2)Cc3ccc(cc3)C(F)(F)F)cc1[N+
    ]([O-])=O    		 (2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
    18329 DJ5 4 C27 H52 N3 O8 P InChI=1S/C27H52N3O8P/c1-4
    -5-6-7-8-9-10-11-12-13-14
    -15-16-17-23(31)28-20-21-
    29-24(32)18-19-30-26(34)2
    5(33)27(2,3)22-38-39(35,3
    6)37/h9-10,25,33H,4-8,11-
    22H2,1-3H3,(H,28,31)(H,29
    ,32)(H,30,34)(H2,35,36,37
    )/b10-9-/t25-/m0/s1;
    GXMQTIIOLQTNTK-JRUKXMRZSA-N    		 CCCCCC/C=C\CCCCCCCC(=O)NCCNC(=O)CCNC(=O)
    [C@@H](C(C)(C)COP(=O)(O)O)O; CCCCCC\C=C/
    CCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C
    )(C)CO[P](O)(O)=O; CCCCCCC=CCCCCCCCC(=O)
    NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(
    O)=O; O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O
    )NCCNC(=O)CCCCCCC/C=C\CCCCCC; CCCCCCC=CC
    CCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP
    (=O)(O)O)O    		 N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-{[(9Z)-hexadec-9-enoyl]amino}ethyl)-beta-alaninamide
    18330 DJ6
    ZINC000003120056    		 1 C10 H6 Cl2 N2 O S InChI=1S/C10H6Cl2N2OS/c11
    -8-4-7(9(12)16-8)10(15)14
    -6-2-1-3-13-5-6/h1-5H,(H,
    14,15);
    XUXVQIKOGRNZPD-UHFFFAOYSA-N    		 Clc1sc(Cl)c(c1)C(=O)Nc2cccnc2; c2cc(NC(=
    O)c1cc(sc1Cl)Cl)cnc2; c1cc(cnc1)NC(=O)c2
    cc(sc2Cl)Cl    		 2,5-dichloro-N-(pyridin-3-yl)thiophene-3-carboxamide
    18331 DJ8 1 C25 H25 Cl N6 O3 InChI=1S/C25H25ClN6O3/c1-
    16-12-19(26)4-2-18(16)14-
    28-25(33)30-21-5-3-17-13-
    22(21)35-11-10-34-9-7-27-
    23-6-8-32-24(31-23)20(17)
    15-29-32/h2-6,8,12-13,15H
    ,7,9-11,14H2,1H3,(H,27,31
    )(H2,28,30,33);
    SMEVONJPJBGLLE-UHFFFAOYSA-N    		 Cc1cc(ccc1CNC(=O)Nc2ccc-3cc2OCCOCCNc4ccn
    5c(c3cn5)n4)Cl; Cc1cc(Cl)ccc1CNC(=O)Nc2c
    cc3cc2OCCOCCNc4ccn5ncc3c5n4    		 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea
    18332 DJ9
    CHEMBL3633361
    ZINC000473170917    		 2 C23 H20 N4 O3 InChI=1S/C23H20N4O3/c1-28
    -18-11-15(12-19(29-2)22(1
    8)30-3)20-21-16(7-9-25-20
    )26-23(27-21)14-5-4-13-6-
    8-24-17(13)10-14/h4-12,24
    H,1-3H3,(H,26,27);
    SQSZRGOISCZCTQ-UHFFFAOYSA-N    		 COc1cc(cc(c1OC)OC)c2c3c(ccn2)[nH]c(n3)c4
    ccc5cc[nH]c5c4; COc1cc(cc(OC)c1OC)c2nccc
    3[nH]c(nc23)c4ccc5cc[nH]c5c4; COc1c(OC)c
    c(cc1OC)c2c3c(ccn2)nc(n3)c4ccc5c(c4)ncc5    		 2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
    18333 DJB 1 C10 H15 N O8 InChI=1S/C10H15NO8/c1-3(1
    2)11-5-7(18-4(2)13)6(14)8
    (9(15)16)19-10(5)17/h5-8,
    10,14,17H,1-2H3,(H,11,12)
    (H,15,16)/t5-,6-,7-,8+,10
    +/m1/s1;
    ZCWUGSBUHDVNCR-BGJNVIQHSA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1
    O)C(=O)O)O)OC(=O)C; CC(=O)N[CH]1[CH](O)O
    [CH]([CH](O)[CH]1OC(C)=O)C(O)=O; CC(=O)N
    C1C(C(C(OC1O)C(=O)O)O)OC(=O)C; CC(=O)N[C
    @H]1[C@@H](O)O[C@@H]([C@H](O)[C@@H]1OC(C
    )=O)C(O)=O    		 3-O-acetyl-2-acetamido-2-deoxy-alpha-D-galactopyranuronic acid;
    alpha-D-2-N-acetyl-3-O-acetylgalactosaminuronic acid;
    3-O-acetyl-2-acetamido-2-deoxy-alpha-D-galacturonic acid;
    3-O-acetyl-2-acetamido-2-deoxy-D-galacturonic acid;
    3-O-acetyl-2-acetamido-2-deoxy-galacturonic acid
    18334 DJC 1 C16 H12 F4 O InChI=1S/C16H12F4O/c17-13
    -7-8-15(16(18,19)20)14(10
    -13)12-5-3-11(4-6-12)2-1-
    9-21/h3-10H,1-2H2;
    XUJWNTWFPWMSEV-UHFFFAOYSA-N    		 Fc1ccc(c(c1)c2ccc(CCC=O)cc2)C(F)(F)F; c1
    cc(ccc1CCC=O)c2cc(ccc2C(F)(F)F)F    		 3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal
    18335 DJD
    ZINC000219783392    		 0 C12 H13 N5 O2 InChI=1S/C12H13N5O2/c1-7-
    14-16-11(17-15-7)9-4-2-8(
    3-5-9)6-10(13)12(18)19/h2
    -5,10H,6,13H2,1H3,(H,18,1
    9)/t10-/m0/s1;
    MLVVYSKCLSLPPD-JTQLQIEISA-N    		 Cc1nnc(nn1)c2ccc(C[C@H](N)C(O)=O)cc2; Cc
    1nnc(nn1)c2ccc(cc2)C[C@@H](C(=O)O)N; Cc1
    nnc(nn1)c2ccc(cc2)CC(C(=O)O)N; NC(Cc1ccc
    (cc1)c2nnc(C)nn2)C(O)=O; Cc1nnc(nn1)c2cc
    c(C[CH](N)C(O)=O)cc2    		 4-(6-methyl-1,2,4,5-tetrazin-3-yl)-L-phenylalanine
    18336 DJE
    ZINC000013550111    		 1 C8 H13 N O7 InChI=1S/C8H13NO7/c1-2(10
    )9-3-4(11)5(12)6(7(13)14)
    16-8(3)15/h3-6,8,11-12,15
    H,1H3,(H,9,10)(H,13,14)/t
    3-,4-,5-,6+,8+/m1/s1;
    KSOXQRPSZKLEOR-BFHATVPZSA-N    		 CC(=O)NC1C(C(C(OC1O)C(=O)O)O)O; CC(=O)N[
    C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)C(=O)O
    )O)O; CC(=O)N[CH]1[CH](O)O[CH]([CH](O)[C
    H]1O)C(O)=O; CC(=O)N[C@H]1[C@@H](O)O[C@@
    H]([C@H](O)[C@@H]1O)C(O)=O    		 2-acetamido-2-deoxy-alpha-D-galactopyranuronic acid;
    alpha-D-2-N-acetylgalactosaminuronic acid;
    2-acetamido-2-deoxy-alpha-D-galacturonic acid;
    2-acetamido-2-deoxy-D-galacturonic acid;
    2-acetamido-2-deoxy-galacturonic acid
    18337 DJF 0 C20 H24 B N5 O10 P InChI=1S/C20H22BN5O9P/c22
    -18-15-19(24-9-23-18)26(1
    0-25-15)20-17-16(13(33-20
    )8-32-36(28)29)34-21(35-1
    7)14-11(7-31-21)3-1-4-12(
    14)30-6-2-5-27/h1,3-4,9-1
    0,13,16-17,20,27H,2,5-8H2
    ,(H2,22,23,24)/q-1/t13-,1
    6-,17-,20-,21+/m1/s1;
    QAJGLUMMRUEBOV-PGBNIQHZSA-N    		 [B-]12(c3c(cccc3OCCCO)CO1)OC4C(OC(C4O2)n
    5cnc6c5ncnc6N)COP(=O)(O)O; [B-]12(c3c(cc
    cc3OCCCO)CO1)O[C@@H]4[C@H](O[C@H]([C@@H]
    4O2)n5cnc6c5ncnc6N)COP(=O)(O)O; Nc1ncnc2
    n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H
    ]4O[B-]5(OCc6cccc(OCCCO)c56)O[C@@H]34; N
    c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)
    [CH]4O[B-]5(OCc6cccc(OCCCO)c56)O[CH]34    		 [(1S,5R,6R,8R)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate
    18338 DJH 1 C25 H24 F3 N5 O3 InChI=1S/C25H24F3N5O3/c1-
    15-3-2-4-19-21(15)24(23(3
    6)33(19)13-20(34)29-14-25
    (26,27)28)7-9-32(10-8-24)
    22(35)16-5-6-18-17(11-16)
    12-30-31-18/h2-6,11-12H,7
    -10,13-14H2,1H3,(H,29,34)
    (H,30,31);
    OQTWZMQWXKMALD-UHFFFAOYSA-N    		 Cc1cccc2N(CC(=O)NCC(F)(F)F)C(=O)C3(CCN(C
    C3)C(=O)c4ccc5[nH]ncc5c4)c12; Cc1cccc2c1
    C3(CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)C(=O)
    N2CC(=O)NCC(F)(F)F    		 2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
    18339 DJJ 2 C10 H17 Cl N3 O12 P3 InChI=1S/C10H17ClN3O12P3/
    c11-9(27(17,18)19)28(20,2
    1)26-29(22,23)24-4-6-5(15
    )3-8(25-6)14-2-1-7(12)13-
    10(14)16/h1-2,5-6,8-9,15H
    ,3-4H2,(H,20,21)(H,22,23)
    (H2,12,13,16)(H2,17,18,19
    )/t5-,6+,8+,9-/m0/s1;
    DDLGFLMLTFUPNR-LWIVVEGESA-N    		 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P]
    (O)(=O)O[P](O)(=O)[CH](Cl)[P](O)(O)=O)O2
    ; C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)
    COP(=O)(O)OP(=O)([C@H](P(=O)(O)O)Cl)O)O;
    NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](
    CO[P](O)(=O)O[P](O)(=O)[C@@H](Cl)[P](O)(
    O)=O)O2; C=1(N)C=CN(C(N=1)=O)C2OC(C(C2)O
    )COP(=O)(O)OP(O)(C(Cl)P(O)(O)=O)=O; C1C(
    C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(C(
    P(=O)(O)O)Cl)O)O    		 5'-O-[(R)-{[(R)-[(S)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxycytidine
    18340 DJK
    CHEMBL285063
    DB07662
    ZINC000001488208    		 6 C17 H13 Br N4 O InChI=1S/C17H13BrN4O/c1-2
    -16(23)21-13-6-7-15-14(9-
    13)17(20-10-19-15)22-12-5
    -3-4-11(18)8-12/h2-10H,1H
    2,(H,21,23)(H,19,20,22);
    HTUBKQUPEREOGA-UHFFFAOYSA-N    		 C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc3cccc(c3)Br
    ; Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
    ; Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)\C=
    C    		 N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE
    18341 DJL 2 C15 H16 Cl F N O InChI=1S/C15H15ClFNO/c1-2
    -13(18)11-8-9-12(16)15(14
    (11)17)19-10-6-4-3-5-7-10
    /h3-9,13H,2,18H2,1H3/p+1/
    t13-/m1/s1;
    QGNCSBUPDDCXSH-CYBMUJFWSA-O    		 CC[C@@H]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
    ; CC[CH]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
    ; Clc2ccc(c(F)c2Oc1ccccc1)C([NH3+])CC; C
    C[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+];
    CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+]    		 (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium
    18342 DJM
    ZINC000011613699    		 12 C13 H15 N3 O2 S InChI=1S/C13H15N3O2S/c1-9
    -5-10(2)7-11(6-9)16-4-3-1
    4-13(16)19-8-12(17)15-18/
    h3-7,18H,8H2,1-2H3,(H,15,
    17);
    KKPWLEDZKPGXQJ-UHFFFAOYSA-N    		 Cc1cc(cc(c1)C)n2ccnc2SCC(=O)NO; Cc1cc(cc
    (c1)n2ccnc2SCC(=O)NO)C; Cc1cc(C)cc(c1)n2
    ccnc2SCC(=O)NO    		 2-{[1-(3,5-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-hydroxyacetamide
    18343 DJN 4 C8 H16 N2 O4 InChI=1S/C8H16N2O4/c1-4(1
    2)10-5-2-9-6(3-11)8(14)7(
    5)13/h5-9,11,13-14H,2-3H2
    ,1H3,(H,10,12)/t5-,6+,7+,
    8-/m0/s1;
    GBRAQQUMMCVTAV-OSMVPFSASA-N    		 CC(=O)N[C@H]1CN[C@@H]([C@@H]([C@@H]1O)O)
    CO; CC(=O)N[CH]1CN[CH](CO)[CH](O)[CH]1O;
    CC(=O)NC1CNC(C(C1O)O)CO; CC(=O)N[C@H]1C
    N[C@H](CO)[C@H](O)[C@@H]1O; O=C(NC1C(O)C
    (O)C(NC1)CO)C    		 N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide;
    2-acetamido-1,2-dideoxy-D-galacto-nojirimycin;
    DGJNAc
    18344 DJO
    ZINC000000158776    		 2 C17 H17 N O3 InChI=1S/C17H17NO3/c19-11
    -15-10-14-8-4-5-9-16(14)1
    8(15)17(20)21-12-13-6-2-1
    -3-7-13/h1-9,15,19H,10-12
    H2/t15-/m0/s1;
    QSMOQTIGILELKY-HNNXBMFYSA-N    		 c1ccc(cc1)COC(=O)N2c3ccccc3C[C@H]2CO; OC
    [CH]1Cc2ccccc2N1C(=O)OCc3ccccc3; c1ccc(c
    c1)COC(=O)N2c3ccccc3CC2CO; OC[C@@H]1Cc2c
    cccc2N1C(=O)OCc3ccccc3    		 (phenylmethyl) (2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate;
    Benzyl 2-(Hydroxymethyl)-1-Indolinecarboxylate
    18345 DJP
    CHEMBL4303165
    ZINC000016697945    		 1 C4 H3 F N2 O InChI=1S/C4H3FN2O/c5-3-1-
    6-4(8)7-2-3/h1-2H,(H,6,7,
    8);
    HPABFFGQPLJKBP-UHFFFAOYSA-N    		 Oc1ncc(F)cn1; c1c(cnc(n1)O)F; c1nc(O)ncc
    1F    		 5-fluoropyrimidin-2-ol
    18346 DJQ 1 C27 H27 N7 O3 InChI=1S/C27H27N7O3/c35-2
    5(19-8-9-22-20(14-19)15-2
    8-30-22)32-12-10-27(11-13
    -32)26(36)33(17-34(27)21-
    4-2-1-3-5-21)16-23-29-24(
    31-37-23)18-6-7-18/h1-5,8
    -9,14-15,18H,6-7,10-13,16
    -17H2,(H,28,30);
    SCNJPRUXBGWNTB-UHFFFAOYSA-N    		 c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)C(=O)c4cc
    c5c(c4)cn[nH]5)Cc6nc(no6)C7CC7; O=C(N1CC
    C2(CC1)N(CN(Cc3onc(n3)C4CC4)C2=O)c5ccccc
    5)c6ccc7[nH]ncc7c6    		 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
    18347 DJR
    CHEMBL469086
    ZINC000003981341    		 10 C28 H38 N2 O8 S InChI=1S/C28H38N2O8S/c1-1
    9(2)16-30(39(33,34)22-11-
    9-21(35-3)10-12-22)17-25(
    31)24(15-20-7-5-4-6-8-20)
    29-28(32)38-26-18-37-27-2
    3(26)13-14-36-27/h4-12,19
    ,23-27,31H,13-18H2,1-3H3,
    (H,29,32)/t23-,24-,25+,26
    -,27+/m0/s1;
    BINXAIIXOUQUKC-UIPNDDLNSA-N    		 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CC
    O3)O)S(=O)(=O)c4ccc(cc4)OC; CC(C)C[N@@](
    C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C
    @@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC;
    COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H]
    (O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4
    OCC[C@@H]34; O=S(=O)(c1ccc(OC)cc1)N(CC(C
    )C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4;
    COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O
    )[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[C
    H]34    		 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE
    18348 DJS
    CHEMBL4117641    		 2 C24 H34 N4 O4 S InChI=1S/C24H34N4O4S/c1-4
    -16(2)26-21-14-18(15-22(2
    8-21)33(3,31)32)24(30)27-
    20(13-17-9-6-5-7-10-17)23
    (29)19-11-8-12-25-19/h5-7
    ,9-10,14-16,19-20,23,25,2
    9H,4,8,11-13H2,1-3H3,(H,2
    6,28)(H,27,30)/t16-,19+,2
    0-,23+/m0/s1;
    CNZLAHITQXPOEJ-YLTWVVNKSA-N    		 CC[C@H](C)Nc1cc(cc(n1)[S](C)(=O)=O)C(=O)
    N[C@@H](Cc2ccccc2)[C@H](O)[C@H]3CCCN3; C
    C[CH](C)Nc1cc(cc(n1)[S](C)(=O)=O)C(=O)N[
    CH](Cc2ccccc2)[CH](O)[CH]3CCCN3; CC[C@H]
    (C)Nc1cc(cc(n1)S(=O)(=O)C)C(=O)N[C@@H](C
    c2ccccc2)[C@@H]([C@H]3CCCN3)O; c3(S(C)(=
    O)=O)cc(C(NC(C(C1NCCC1)O)Cc2ccccc2)=O)cc
    (n3)NC(CC)C; CCC(C)Nc1cc(cc(n1)S(=O)(=O)
    C)C(=O)NC(Cc2ccccc2)C(C3CCCN3)O    		 2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide
    18349 DJT 1 C25 H25 Cl F N3 O4 S InChI=1S/C25H25ClFN3O4S/c
    26-19-3-1-2-4-21(19)35(33
    ,34)18-13-20(22(31)29-24(
    15-28)9-10-24)30(14-18)23
    (32)25(11-12-25)16-5-7-17
    (27)8-6-16/h1-8,15,18,20,
    28H,9-14H2,(H,29,31)/b28-
    15+/t18-,20+/m1/s1;
    ZYXXDTSBKAWETF-OIRADOGLSA-N    		 Fc1ccc(cc1)C2(CC2)C(=O)N3C[CH](C[CH]3C(=
    O)NC4(CC4)C=N)[S](=O)(=O)c5ccccc5Cl; [H]
    N=CC1(CC1)NC(=O)C2CC(CN2C(=O)C3(CC3)c4cc
    c(cc4)F)S(=O)(=O)c5ccccc5Cl; [H]/N=C/C1(
    CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)c
    4ccc(cc4)F)S(=O)(=O)c5ccccc5Cl; O=S(=O)(
    c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C
    (=O)C4(c3ccc(F)cc3)CC4)C5; Fc1ccc(cc1)C2
    (CC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)
    C=N)[S](=O)(=O)c5ccccc5Cl    		 (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
    18350 DJU
    CHEMBL4451818
    ZINC000000057127    		 3 C18 H20 N2 O InChI=1S/C18H20N2O/c1-20(
    2)12-15-11-19-18-9-8-16(1
    0-17(15)18)21-13-14-6-4-3
    -5-7-14/h3-11,19H,12-13H2
    ,1-2H3;
    POTVAILTNPOQJH-UHFFFAOYSA-N    		 CN(C)Cc1c[nH]c2c1cc(cc2)OCc3ccccc3; CN(C
    )Cc1c[nH]c2ccc(OCc3ccccc3)cc12    		 N,N-dimethyl-1-(5-phenylmethoxy-1H-indol-3-yl)methanamine;
    5-Benzyloxygramine
    18351 DJV
    CHEMBL4116622    		 2 C22 H32 F2 N2 O3 InChI=1S/C22H32F2N2O3/c1-
    14(27)26-21(9-16-7-17(23)
    10-18(24)8-16)22(28)20-11
    -19(12-25-20)29-13-15-5-3
    -2-4-6-15/h7-8,10,15,19-2
    2,25,28H,2-6,9,11-13H2,1H
    3,(H,26,27)/t19-,20-,21+,
    22-/m1/s1;
    MSAOCNJMXAZEEN-YUMYIRISSA-N    		 CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H]([C@
    H]2C[C@H](CN2)OCC3CCCCC3)O; CC(=O)N[CH](
    Cc1cc(F)cc(F)c1)[CH](O)[CH]2C[CH](CN2)OC
    C3CCCCC3; CC(=O)NC(Cc1cc(cc(c1)F)F)C(C2C
    C(CN2)OCC3CCCCC3)O; CC(=O)N[C@@H](Cc1cc(
    F)cc(F)c1)[C@H](O)[C@H]2C[C@H](CN2)OCC3C
    CCCC3; O=C(NC(Cc1cc(cc(c1)F)F)C(O)C2NCC(
    C2)OCC3CCCCC3)C    		 N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide
    18352 DJW 1 C27 H27 F3 N6 O4 InChI=1S/C27H27F3N6O4/c1-
    40-21-7-6-19-23(32-21)26(
    25(39)36(19)15-22(37)35-1
    0-2-3-20(35)27(28,29)30)8
    -11-34(12-9-26)24(38)16-4
    -5-18-17(13-16)14-31-33-1
    8/h4-7,13-14,20H,2-3,8-12
    ,15H2,1H3,(H,31,33)/t20-/
    m0/s1;
    ZILKCBIBRQZYMB-FQEVSTJZSA-N    		 COc1ccc2c(n1)C3(CCN(CC3)C(=O)c4ccc5c(c4)
    cn[nH]5)C(=O)N2CC(=O)N6CCC[C@H]6C(F)(F)F
    ; COc1ccc2N(CC(=O)N3CCC[CH]3C(F)(F)F)C(=
    O)C4(CCN(CC4)C(=O)c5ccc6[nH]ncc6c5)c2n1;
    COc1ccc2c(n1)C3(CCN(CC3)C(=O)c4ccc5c(c4
    )cn[nH]5)C(=O)N2CC(=O)N6CCCC6C(F)(F)F; C
    Oc1ccc2N(CC(=O)N3CCC[C@H]3C(F)(F)F)C(=O)
    C4(CCN(CC4)C(=O)c5ccc6[nH]ncc6c5)c2n1    		 1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one
    18353 DJX
    CHEMBL4596788    		 1 C19 H23 N7 S InChI=1S/C19H23N7S/c1-3-2
    5-8-10-26(11-9-25)18-12-1
    7(22-14(2)23-18)24-19-21-
    13-16(27-19)15-4-6-20-7-5
    -15/h4-7,12-13H,3,8-11H2,
    1-2H3,(H,21,22,23,24);
    MBWHJBDHRADERX-UHFFFAOYSA-N    		 CCN1CCN(CC1)c2cc(nc(n2)C)Nc3ncc(s3)c4ccn
    cc4; CCN1CCN(CC1)c2cc(Nc3sc(cn3)c4ccncc4
    )nc(C)n2    		 N-[6-(4-ethylpiperazin-1-yl)-2-methyl-pyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine;
    6-(4-ethylpiperazin-1-yl)-2-methyl-N-(5-(pyridin-4-yl)thiazol-2-yl)pyrimidin-4-amine
    18354 DJY
    CHEMBL4297502
    DB12120    		 1 C28 H27 N5 O5 InChI=1S/C28H27N5O5/c1-3-
    16-12-21(26(34)32-18-8-6-
    17(7-9-18)25(29)30)20(13-
    23(16)38-2)19-10-11-22(33
    -24(19)28(36)37)27(35)31-
    14-15-4-5-15/h3,6-13,15H,
    1,4-5,14H2,2H3,(H3,29,30)
    (H,31,35)(H,32,34)(H,36,3
    7);
    TUWMKPVJGGWGNL-UHFFFAOYSA-N    		 COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(=N)N)c
    3ccc(nc3C(=O)O)C(=O)NCC4CC4; [H]/N=C(\c1
    ccc(cc1)NC(=O)c2cc(c(cc2c3ccc(nc3C(=O)O)
    C(=O)NCC4CC4)OC)C=C)/N; COc1cc(c(cc1C=C)
    C(=O)Nc2ccc(cc2)C(N)=N)c3ccc(nc3C(O)=O)C
    (=O)NCC4CC4; COc1cc(c(cc1[C@H]=C)C(=O)Nc
    2ccc(\C(=N)N)cc2)c4ccc(C(=O)NCC3CC3)nc4C
    (O)=O    		 3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid
    18355 DJZ
    CHEMBL1169811
    ZINC000043196040    		 1 C26 H29 N5 O3 S InChI=1S/C26H29N5O3S/c1-1
    8-14-21(16-27)15-19(2)25(
    18)34-24-8-11-28-26(30-24
    )29-22-9-12-31(13-10-22)1
    7-20-4-6-23(7-5-20)35(3,3
    2)33/h4-8,11,14-15,22H,9-
    10,12-13,17H2,1-3H3,(H,28
    ,29,30);
    LPBHCIIMBZNWQE-UHFFFAOYSA-N    		 Cc1cc(cc(c1Oc2ccnc(n2)NC3CCN(CC3)Cc4ccc(
    cc4)S(=O)(=O)C)C)C#N; N#Cc4cc(c(Oc1nc(nc
    c1)NC3CCN(Cc2ccc(cc2)S(=O)(=O)C)CC3)c(c4
    )C)C; Cc1cc(cc(C)c1Oc2ccnc(NC3CCN(CC3)Cc
    4ccc(cc4)[S](C)(=O)=O)n2)C#N    		 3,5-dimethyl-4-{[2-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}amino)pyrimidin-4-yl]oxy}benzonitrile
    18356 DK0
    ZINC000002046115    		 2 C9 H12 O InChI=1S/C9H12O/c1-8(10)7
    -9-5-3-2-4-6-9/h2-6,8,10H
    ,7H2,1H3/t8-/m1/s1;
    WYTRYIUQUDTGSX-MRVPVSSYSA-N    		 C[C@H](Cc1ccccc1)O; C[CH](O)Cc1ccccc1; C
    C(Cc1ccccc1)O; C[C@@H](O)Cc1ccccc1    		 (2~{R})-1-phenylpropan-2-ol
    18357 DK1
    CHEMBL50267
    DB01931
    ZINC000008660423    		 2 C10 H5 Cl2 N O3 InChI=1S/C10H5Cl2NO3/c11-
    4-1-5(12)9-6(2-4)13-7(10(
    15)16)3-8(9)14/h1-3H,(H,1
    3,14)(H,15,16);
    BGKFPRIGXAVYNX-UHFFFAOYSA-N    		 c1c(cc(c2c1nc(cc2O)C(=O)O)Cl)Cl; OC(=O)c
    1cc(O)c2c(Cl)cc(Cl)cc2n1; Clc1cc2nc(cc(O
    )c2c(Cl)c1)C(=O)O    		 5,7-DICHLORO-4-HYDROXYQUINOLINE-2-CARBOXYLIC ACID;
    DCKA;
    5,7-DICHLOROKYNURENIC ACID
    18358 DK2
    CHEMBL264702
    DB07663    		 2 C18 H13 N O7 InChI=1S/C18H13NO7/c20-11
    -4-1-9(2-5-11)7-14(18(25)
    26)19-15(21)12-6-3-10(17(
    23)24)8-13(12)16(19)22/h1
    -6,8,14,20H,7H2,(H,23,24)
    (H,25,26)/t14-/m1/s1;
    QISJEFYTLZTWIQ-CQSZACIVSA-N    		 OC(=O)[C@@H](Cc1ccc(O)cc1)N2C(=O)c3ccc(c
    c3C2=O)C(O)=O; OC(=O)[CH](Cc1ccc(O)cc1)N
    2C(=O)c3ccc(cc3C2=O)C(O)=O; c1cc(ccc1C[C
    @H](C(=O)O)N2C(=O)c3ccc(cc3C2=O)C(=O)O)O
    ; O=C(O)C(N2C(=O)c1cc(ccc1C2=O)C(=O)O)Cc
    3ccc(O)cc3; c1cc(ccc1CC(C(=O)O)N2C(=O)c3
    ccc(cc3C2=O)C(=O)O)O    		 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID
    18359 DK3
    ZINC000002504626    		 1 C13 H26 O3 InChI=1S/C13H26O3/c1-3-4-
    5-6-7-8-9-10-12(14)11-13(
    15)16-2/h12,14H,3-11H2,1-
    2H3/t12-/m0/s1;
    OZXCINYANGIBDB-LBPRGKRZSA-N    		 CCCCCCCCC[C@@H](CC(=O)OC)O; O=C(OC)CC(O)
    CCCCCCCCC; CCCCCCCCC[CH](O)CC(=O)OC; CCC
    CCCCCCC(CC(=O)OC)O; CCCCCCCCC[C@H](O)CC(
    =O)OC    		 methyl (3S)-3-hydroxydodecanoate
    18360 DK4
    ZINC000049111594    		 1 C10 H12 F2 N2 O6 InChI=1S/C10H12F2N2O6/c11
    -3-1-14(10(19)13-8(3)18)9
    -7(17)5(12)6(16)4(2-15)20
    -9/h1,4-7,9,15-17H,2H2,(H
    ,13,18,19)/t4-,5+,6-,7-,9
    -/m1/s1;
    BXHWKGLMPCAUQA-XLKNOJSPSA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H](F)[C@@H]1O
    )N2C=C(F)C(=O)NC2=O; C1=C(C(=O)NC(=O)N1C
    2C(C(C(C(O2)CO)O)F)O)F; C1=C(C(=O)NC(=O)
    N1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)
    O)F)O)F; OC[CH]1O[CH]([CH](O)[CH](F)[CH]
    1O)N2C=C(F)C(=O)NC2=O    		 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione;
    1-(3-deoxy-3-fluoro-beta-D-glucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione;
    1-(3-deoxy-3-fluoro-D-glucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione;
    1-(3-deoxy-3-fluoro-glucosyl)-5-fluoropyrimidine-2,4(1H,3H)-dione
    18361 DK5
    ZINC000049072201    		 1 C17 H18 F N3 O5 InChI=1S/C17H18FN3O5/c18-
    11-8-14(26-12(9-22)15(11)
    23)21-7-6-13(20-17(21)25)
    19-16(24)10-4-2-1-3-5-10/
    h1-7,11-12,14-15,22-23H,8
    -9H2,(H,19,20,24,25)/t11-
    ,12-,14-,15+/m1/s1;
    JDMVJAAWOFCRPK-GBOPCIDUSA-N    		 c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)[C@H]3C[
    C@H]([C@@H]([C@H](O3)CO)O)F; OC[C@H]1O[C
    @H](C[C@@H](F)[C@@H]1O)N2C=CC(=NC2=O)NC(
    =O)c3ccccc3; OC[CH]1O[CH](C[CH](F)[CH]1O
    )N2C=CC(=NC2=O)NC(=O)c3ccccc3; c1ccc(cc1
    )C(=O)NC2=NC(=O)N(C=C2)C3CC(C(C(O3)CO)O)
    F    		 1-(2,3-dideoxy-3-fluoro-beta-D-arabino-hexopyranosyl)-4-[(phenylcarbonyl)amino]pyrimidin-2(1H)-one
    18362 DK6
    ZINC000005819295    		 4 C3 H8 O2 InChI=1S/C3H8O2/c1-2-3(4)
    5/h3-5H,2H2,1H3;
    ULWHHBHJGPPBCO-UHFFFAOYSA-N    		 CCC(O)O propane-1,1-diol
    18363 DK7
    CHEMBL4116001    		 2 C22 H32 F2 N2 O4 InChI=1S/C22H32F2N2O4/c1-
    14(27)26-19(9-16-7-17(23)
    10-18(24)8-16)22(28)20-13
    -30-21(11-25-20)29-12-15-
    5-3-2-4-6-15/h7-8,10,15,1
    9-22,25,28H,2-6,9,11-13H2
    ,1H3,(H,26,27)/t19-,20+,2
    1+,22-/m0/s1;
    XQHQHHREHKYCIG-CBPXPLCBSA-N    		 c3(cc(CC(C(O)C2NCC(OCC1CCCCC1)OC2)NC(C)=
    O)cc(c3)F)F; CC(=O)N[CH](Cc1cc(F)cc(F)c1
    )[CH](O)[CH]2CO[CH](CN2)OCC3CCCCC3; CC(=
    O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H]([C@H]2C
    O[C@H](CN2)OCC3CCCCC3)O; CC(=O)NC(Cc1cc(
    cc(c1)F)F)C(C2COC(CN2)OCC3CCCCC3)O; CC(=
    O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]2
    CO[C@H](CN2)OCC3CCCCC3    		 N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide
    18364 DK8 1 C50 H70 O2 InChI=1S/C50H70O2/c1-38(2
    )19-12-20-39(3)21-13-22-4
    0(4)23-14-24-41(5)25-15-2
    6-42(6)27-16-28-43(7)29-1
    7-30-44(8)31-18-32-45(9)3
    5-36-46-37-49(51)47-33-10
    -11-34-48(47)50(46)52/h10
    -11,19,21,23,25,27,29,31,
    33-35,37H,12-18,20,22,24,
    26,28,30,32,36H2,1-9H3/b3
    9-21+,40-23+,41-25+,42-27
    +,43-29-,44-31+,45-35+;
    GDUBPWSFXUAETN-FTDSSYSJSA-N    		 CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=
    CCCC(=CCC1=CC(=O)c2ccccc2C1=O)C)C)C)C)C)
    C)C)C; CC(C)=CCC\C(C)=C\CCC(/C)=C/CCC(/C
    )=C/CCC(/C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C
    )=C/CC1=CC(=O)c2ccccc2C1=O; CC(=CCC/C(=C
    /CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C
    /CC/C(=C/CC1=CC(=O)c2ccccc2C1=O)/C)/C)/C
    )/C)/C)/C)/C)C; CC(C)=CCCC(C)=CCCC(C)=CC
    CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC
    C1=CC(=O)c2ccccc2C1=O    		 2-[(2~{E},6~{E},10~{Z},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-dione;
    demethlymenaquinone-8
    18365 DK9 3 C5 H12 O2 InChI=1S/C5H12O2/c1-2-3-4
    -5(6)7/h5-7H,2-4H2,1H3;
    UWJJYHHHVWZFEP-UHFFFAOYSA-N    		 CCCCC(O)O pentane-1,1-diol
    18366 DKA
    CHEMBL107498
    DB03600
    ZINC000001529229    		 6 C10 H20 O2 InChI=1S/C10H20O2/c1-2-3-
    4-5-6-7-8-9-10(11)12/h2-9
    H2,1H3,(H,11,12);
    GHVNFZFCNZKVNT-UHFFFAOYSA-N    		 CCCCCCCCCC(O)=O; CCCCCCCCCC(=O)O; O=C(O)
    CCCCCCCCC    		 DECANOIC ACID
    18367 DKB 2 C39 H78 N O8 P InChI=1S/C39H78NO8P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-39(42)48
    -37(36-47-49(43,44)46-34-
    33-40)35-45-38(41)31-29-2
    7-25-23-21-19-16-14-12-10
    -8-6-4-2/h37H,3-36,40H2,1
    -2H3,(H,43,44)/t37-/m1/s1;
    RPJZYOHZALDGKI-DIPNUNPCSA-N    		 CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCC
    CCCCCCCCCC)CO[P](O)(=O)OCCN; CCCCCCCCCCC
    CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC
    )CO[P](O)(=O)OCCN; CCCCCCCCCCCCCCCCCC(=O
    )OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC
    N; CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)C
    CCCCCCCCCCCCCC)COP(=O)(O)OCCN    		 [(2R)-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] octadecanoate
    18368 DKD
    CHEMBL489075
    ZINC000040423527    		 1 C23 H22 O3 InChI=1S/C23H22O3/c24-23(
    25)22(17-20-9-5-2-6-10-20
    )26-21-15-13-19(14-16-21)
    12-11-18-7-3-1-4-8-18/h1-
    10,13-16,22H,11-12,17H2,(
    H,24,25)/t22-/m0/s1;
    XCJJDOWGIZSDKH-QFIPXVFZSA-N    		 O=C(O)C(Oc1ccc(cc1)CCc2ccccc2)Cc3ccccc3;
    OC(=O)[C@H](Cc1ccccc1)Oc2ccc(CCc3ccccc3
    )cc2; c1ccc(cc1)CCc2ccc(cc2)OC(Cc3ccccc3
    )C(=O)O; c1ccc(cc1)CCc2ccc(cc2)O[C@@H](C
    c3ccccc3)C(=O)O; OC(=O)[CH](Cc1ccccc1)Oc
    2ccc(CCc3ccccc3)cc2    		 (2S)-2-(4-phenethylphenoxy)-3-phenyl-propanoic acid
    18369 DKE 1 C59 H64 Cl N6 O15 InChI=1S/C59H64ClN6O15/c1
    -32-11-9-13-48(77-6)59(75
    )30-47(79-57(74)62-59)33(
    2)54-58(3,81-54)49(29-50(
    69)65(4)43-24-34(23-32)25
    -46(76-5)53(43)60)80-51(7
    0)14-8-7-12-36-31-66(64-6
    3-36)22-10-21-61-55(71)35
    -15-18-39(56(72)73)42(26-
    35)52-40-19-16-37(67)27-4
    4(40)78-45-28-38(68)17-20
    -41(45)52/h9,11,13,15-20,
    24-27,31,33,47-49,54,67,7
    5H,7-8,10,12,14,21-23,28-
    30H2,1-6H3,(H,61,71)(H,62
    ,74)(H,72,73)/b13-9+,32-1
    1+/t33-,47+,48-,49+,54+,5
    8+,59+/m1/s1;
    LVWXDJZBXJLTEF-IMIZWMKXSA-N    		 CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C
    (=O)C[CH](OC(=O)CCCCc3cn(CCCNC(=O)c4ccc(
    C(O)=O)c(c4)C5=C6C=CC(=O)[CH2]=C6Oc7cc(O
    )ccc57)nn3)[C]8(C)O[CH]8[CH](C)[CH]9C[C]
    1(O)NC(=O)O9; CO[C@@H]1\C=C\C=C(/C)Cc2cc
    (OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CCCC
    c3cn(CCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C=C
    C(=O)[CH2]=C6Oc7cc(O)ccc57)nn3)[C@]8(C)O
    [C@H]8[C@H](C)[C@@H]9C[C@@]1(O)NC(=O)O9;
    CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C
    (=O)CC(C4(C1O4)C)OC(=O)CCCCc5cn(nn5)CCCN
    C(=O)c6ccc(c(c6)C7=C8C=CC(=O)[CH2]=C8Oc9
    c7ccc(c9)O)C(=O)O)C)C)OC)(NC(=O)O2)O; C[
    C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc3c
    c(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H
    ]1O4)C)OC(=O)CCCCc5cn(nn5)CCCNC(=O)c6ccc
    (c(c6)C7=C8C=CC(=O)[CH2]=C8Oc9c7ccc(c9)O
    )C(=O)O)C)\C)OC)(NC(=O)O2)O    		 FcMaytansine
    18370 DKF 11 C6 H14 O2 InChI=1S/C6H14O2/c1-2-3-4
    -5-6(7)8/h6-8H,2-5H2,1H3;
    ACCCMOQWYVYDOT-UHFFFAOYSA-N    		 CCCCCC(O)O hexane-1,1-diol
    18371 DKG
    ZINC000001603717    		 1 C5 H6 N2 InChI=1S/C5H6N2/c1-5-2-3-
    6-7-4-5/h2-4H,1H3;
    AIKUBOPKWKZULG-UHFFFAOYSA-N    		 Cc1cnncc1; Cc1ccnnc1 4-methylpyridazine
    18372 DKH 2 C76 H105 N18 O27 S2 InChI=1S/C78H124N18O27S2/
    c1-56(2)62-11-10-61(49-66
    (62)94-125(7,105)106)65-5
    1-68(76-90-88-59(5)96(76)
    92-65)84-73(99)54-82-78(1
    02)70(53-80)86-74(100)55-
    123-47-46-122-45-44-121-4
    3-42-120-41-40-119-39-38-
    118-37-36-117-35-34-116-3
    3-32-115-31-30-114-29-28-
    113-27-26-112-25-24-111-2
    3-22-110-21-20-109-19-18-
    108-17-16-107-15-13-72(98
    )85-69(52-79)77(101)81-14
    -12-71(97)83-67-50-64(91-
    95-58(4)87-89-75(67)95)60
    -9-8-57(3)63(48-60)93-124
    (6,103)104/h8-11,48-51,56
    ,69-70,93-94H,12-47,52-55
    ,79-80H2,1-7H3,(H,81,101)
    (H,82,102)(H,83,97)(H,84,
    99)(H,85,98)(H,86,100);
    PSQFSMQXCFCIIU-UHFFFAOYSA-N    		 Cc1ccc(cc1NS(=O)(=O)C)c2cc(c3nnc(n3n2)C)
    NC(=O)CCNC(=O)C(CN)NC(=O)CCOCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=
    O)NC(CN)C(=O)NCC(=O)[N]c4[c]c(nn5c4nnc5[
    C])c6[c][c]c(c([c]6)[N]S(=O)(=O)[C])[C](
    [C])[C]; [C][C]([C])c1ccc(cc1[N][S]([C])
    (=O)=O)c2cc([N]C(=O)CNC(=O)C(CN)NC(=O)CO
    CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
    COCCOCCOCCC(=O)NC(CN)C(=O)NCCC(=O)Nc3cc(
    nn4c(C)nnc34)c5ccc(C)c(N[S](C)(=O)=O)c5)
    c6nnc([C])n6n2    		 3-azanyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-azanyl-1-[[2-[[3-methyl-6-[4-methyl-3-(methylsulfonyl-$l^{2}-azanyl)cyclohexa-1,3,5-trien-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-$l^{2}-azanyl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-~{N}-[3-[[3-methyl-6-[4-methyl-3-(methylsulfonylamino)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]-3-oxidanylidene-propyl]propanamide
    18373 DKI
    CHEMBL261720
    DB07664
    ZINC000012355112    		 11 C15 H13 F2 N7 O2 S2 InChI=1S/C15H13F2N7O2S2/c
    16-10-2-1-3-11(17)12(10)2
    1-15(27)24-13(18)22-14(23
    -24)20-8-4-6-9(7-5-8)28(1
    9,25)26/h1-7H,(H,21,27)(H
    2,19,25,26)(H3,18,20,22,2
    3);
    ARIOBGGRZJITQX-UHFFFAOYSA-N    		 Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=S)Nc
    3c(F)cccc3F; c1cc(c(c(c1)F)NC(=S)n2c(nc(
    n2)Nc3ccc(cc3)S(=O)(=O)N)N)F; S=C(n1nc(n
    c1N)Nc2ccc(cc2)S(=O)(=O)N)Nc3c(F)cccc3F    		 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE;
    CDK 1/2 INHIBITOR
    18374 DKJ
    CHEMBL4116547
    ZINC000038216060    		 2 C21 H32 F2 N2 O4 InChI=1S/C21H32F2N2O4/c1-
    12-20(29-11-21(3,4)5)28-1
    0-18(24-12)19(27)17(25-13
    (2)26)8-14-6-15(22)9-16(2
    3)7-14/h6-7,9,12,17-20,24
    ,27H,8,10-11H2,1-5H3,(H,2
    5,26)/t12-,17-,18+,19-,20
    -/m0/s1;
    MTSIVXGKWLWPKB-VVEMMYRFSA-N    		 C[CH]1N[CH](CO[CH]1OCC(C)(C)C)[CH](O)[CH
    ](Cc2cc(F)cc(F)c2)NC(C)=O; CC1C(OCC(N1)C
    (C(Cc2cc(cc(c2)F)F)NC(=O)C)O)OCC(C)(C)C;
    C[C@H]1[C@@H](OC[C@@H](N1)[C@H]([C@H](C
    c2cc(cc(c2)F)F)NC(=O)C)O)OCC(C)(C)C; C[C
    @@H]1N[C@H](CO[C@H]1OCC(C)(C)C)[C@@H](O)
    [C@H](Cc2cc(F)cc(F)c2)NC(C)=O; O=C(C)NC(
    Cc1cc(cc(c1)F)F)C(C2NC(C)C(OC2)OCC(C)(C)
    C)O    		 N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide
    18375 DKK
    CHEMBL257543
    DB07665
    ZINC000029042456    		 1 C19 H20 F3 N7 O2 InChI=1S/C19H20F3N7O2/c20
    -17-13(9-16(30)27-7-8-31-
    29-18(24)25)12(10-23)4-5-
    14(17)28-11-19(21,22)15-3
    -1-2-6-26-15/h1-6,28H,7-9
    ,11H2,(H,27,30)(H4,24,25,
    29);
    STHCHQXQLDMISY-UHFFFAOYSA-N    		 NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2cccc
    n2)ccc1C#N; FC(F)(c1ncccc1)CNc2ccc(C#N)c
    (c2F)CC(=O)NCCONC(=[N@H])N; [H]N=C(N)NOC
    CNC(=O)Cc1c(ccc(c1F)NCC(c2ccccn2)(F)F)C#
    N; [H]/N=C(\N)/NOCCNC(=O)Cc1c(ccc(c1F)NC
    C(c2ccccn2)(F)F)C#N    		 N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide
    18376 DKL 6 C7 H16 O2 InChI=1S/C7H16O2/c1-2-3-4
    -5-6-7(8)9/h7-9H,2-6H2,1H
    3;
    MHIBEGOZTWERHF-UHFFFAOYSA-N    		 CCCCCCC(O)O heptane-1,1-diol
    18377 DKM 0 C20 H21 F N4 O4 S InChI=1S/C20H21FN4O4S/c1-
    22(2)12-6-24(7-13(12)26)1
    6-11(21)4-10-15-17(16)23(
    3)5-9-8-30-19(25(9)15)14(
    18(10)27)20(28)29/h4,8,12
    -13,26H,5-7H2,1-3H3,(H,28
    ,29)/t12-,13-/m0/s1;
    JHSMWPKZVMQLKB-STQMWFEESA-N    		 CN1CC2=CSC3=C(C(=O)c4cc(c(c1c4N23)N5CC(C
    (C5)O)N(C)C)F)C(=O)O; CN(C)[CH]1CN(C[CH]
    1O)c2c(F)cc3C(=O)C(=C4SC=C5CN(C)c2c3[N]4
    5)C(O)=O; CN(C)[C@H]1CN(C[C@@H]1O)c2c(F)
    cc3C(=O)C(=C4SC=C5CN(C)c2c3[N@@]45)C(O)=
    O; N5(c1c4c2N3C(=C(C(=O)c2cc1F)C(=O)O)SC
    =C3CN4C)CC(O)C(C5)N(C)C; CN1CC2=CSC3=C(C
    (=O)c4cc(c(c1c4N23)N5C[C@@H]([C@H](C5)O)
    N(C)C)F)C(=O)O    		 5-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-6-fluoro-4-methyl-8-oxo-3,4-dihydro-8H-1-thia-4,9b-diazacyclopenta[cd]phenalene-9-carboxylic acid
    18378 DKN 1 C40 H46 N2 O12 InChI=1S/C40H46N2O12/c1-7
    -19-29(43)39(3,37(47)49-5
    )31-21-15-11-9-13-17-24-3
    4-42-28(26-52-34)36(46)54
    -32(40(4,38(48)50-6)30(44
    )20-8-2)22-16-12-10-14-18
    -23-33-41-27(25-51-33)35(
    45)53-31/h7-20,23-26,29-3
    2,43-44H,21-22H2,1-6H3/b1
    3-9+,14-10+,15-11-,16-12-
    ,19-7+,20-8+,23-18+,24-17
    +/t29-,30-,31-,32-,39-,40
    -/m0/s1;
    JPGLRCPHPQBPKN-MEZWVJKXSA-N    		 CC=CC(C(C)(C1CC=CC=CC=Cc2nc(co2)C(=O)OC(
    CC=CC=CC=Cc3nc(co3)C(=O)O1)C(C)(C(C=CC)O
    )C(=O)OC)C(=O)OC)O; COC(=O)[C@@](C)([C@@
    H](O)\C=C\C)[C@@H]1C/C=C\C=C\C=C\c2occ(n
    2)C(=O)O[C@@H](C/C=C\C=C\C=C\c3occ(n3)C(
    =O)O1)[C@](C)([C@@H](O)\C=C\C)C(=O)OC; C
    /C=C/[C@H](O)[C@](C(=O)OC)([C@H]1OC(=O)c
    2nc(oc2)/C=C/C=C/C=C\C[C@H](OC(=O)c3nc(o
    c3)/C=C/C=C/C=C\C1)[C@@](C(=O)OC)([C@@H]
    (O)/C=C/C)C)C; COC(=O)[C](C)([CH](O)C=CC
    )[CH]1CC=CC=CC=Cc2occ(n2)C(=O)O[CH](CC=C
    C=CC=Cc3occ(n3)C(=O)O1)[C](C)([CH](O)C=C
    C)C(=O)OC    		 Disorazole Z
    18379 DKO 3 C8 H18 O2 InChI=1S/C8H18O2/c1-2-3-4
    -5-6-7-8(9)10/h8-10H,2-7H
    2,1H3;
    QYPUTBKHHRIDGS-UHFFFAOYSA-N    		 CCCCCCCC(O)O octane-1,1-diol
    18380 DKP 1 C18 H17 Cl N2 O3 InChI=1S/C18H17ClN2O3/c1-
    2-9-24-17(11-5-3-4-6-13(1
    1)19)15-10-14-16(21-15)12
    (18(22)23)7-8-20-14/h3-8,
    10,17,21H,2,9H2,1H3,(H,22
    ,23)/t17-/m1/s1;
    NXCXDWJNFKFGCO-QGZVFWFLSA-N    		 c3cccc(C(c1nc2c(c1)nccc2C(=O)O)OCCC)c3Cl
    ; CCCOC(c1ccccc1Cl)c2cc3c([nH]2)c(ccn3)C
    (=O)O; CCCO[C@H](c1ccccc1Cl)c2cc3c([nH]2
    )c(ccn3)C(=O)O; CCCO[CH](c1[nH]c2c(c1)nc
    cc2C(O)=O)c3ccccc3Cl; CCCO[C@@H](c1[nH]c
    2c(c1)nccc2C(O)=O)c3ccccc3Cl    		 2-[(R)-(2-chlorophenyl)(propoxy)methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
    18381 DKQ
    CHEMBL1619866
    ZINC000000126846    		 1 C7 H7 Cl N2 InChI=1S/C7H7ClN2/c8-6-3-
    1-5(2-4-6)7(9)10/h1-4H,(H
    3,9,10);
    LFCUMSZYMJRUHD-UHFFFAOYSA-N    		 c1cc(ccc1C(=N)N)Cl; NC(=N)c1ccc(Cl)cc1;
    [H]/N=C(/c1ccc(cc1)Cl)\N    		 4-chloranylbenzenecarboximidamide
    18382 DKR
    CHEMBL1533032
    ZINC000001404028    		 1 C13 H14 N2 O InChI=1S/C13H14N2O/c1-10-
    4-6-11(7-5-10)9-15-13(16)
    12-3-2-8-14-12/h2-8,14H,9
    H2,1H3,(H,15,16);
    QNGNTDZXTCCSEP-UHFFFAOYSA-N    		 Cc1ccc(cc1)CNC(=O)c2ccc[nH]2; Cc1ccc(CNC
    (=O)c2[nH]ccc2)cc1    		 N-[(4-methylphenyl)methyl]-1H-pyrrole-2-carboxamide
    18383 DKS 1 C22 H22 Cl F2 N3 O3 InChI=1S/C22H22ClF2N3O3/c
    23-16-4-2-1-3-14(16)20(31
    -12-11-28-9-6-22(24,25)7-
    10-28)18-13-17-19(27-18)1
    5(21(29)30)5-8-26-17/h1-5
    ,8,13,20,27H,6-7,9-12H2,(
    H,29,30)/t20-/m0/s1;
    QCUMGQXPGZQHID-FQEVSTJZSA-N    		 OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCCN3CCC(
    F)(F)CC3)c4ccccc4Cl; c1ccc(c(c1)C(c2cc3c
    ([nH]2)c(ccn3)C(=O)O)OCCN4CCC(CC4)(F)F)C
    l; c1ccc(c(c1)[C@@H](c2cc3c([nH]2)c(ccn3
    )C(=O)O)OCCN4CCC(CC4)(F)F)Cl; c4ccc(Cl)c
    (C(c2cc1c(c(C(=O)O)ccn1)n2)OCCN3CCC(F)(C
    C3)F)c4; OC(=O)c1ccnc2cc([nH]c12)[CH](OC
    CN3CCC(F)(F)CC3)c4ccccc4Cl    		 2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
    18384 DKT
    DB01984
    ZINC000098208801    		 6 C38 H57 N7 O10 InChI=1S/C38H57N7O10/c39-
    37(40)41-20-10-17-27(33(4
    9)42-28(18-19-31(46)47)34
    (50)44-30(36(52)53)22-25-
    13-6-2-7-14-25)43-35(51)3
    2(48)29(21-24-11-4-1-5-12
    -24)45-38(54)55-23-26-15-
    8-3-9-16-26/h3,8-9,15-16,
    24-25,27-30H,1-2,4-7,10-1
    4,17-23H2,(H,42,49)(H,43,
    51)(H,44,50)(H,45,54)(H,4
    6,47)(H,52,53)(H4,39,40,4
    1)/t27-,28-,29+,30-/m0/s1;
    LKCWMWZIRUHWBW-ZXYZSCNASA-N    		 O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(=O)C(NC(
    =O)OCc1ccccc1)CC2CCCCC2)CCCNC(=[N@H])N)C
    CC(=O)O)CC3CCCCC3; c1ccc(cc1)COC(=O)NC(C
    C2CCCCC2)C(=O)C(=O)N[C@@H](CCCNC(=N)N)C(
    =O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCC
    C3)C(=O)O; NC(=N)NCCC[C@H](NC(=O)C(=O)[C
    @@H](CC1CCCCC1)NC(=O)OCc2ccccc2)C(=O)N[C
    @@H](CCC(O)=O)C(=O)N[C@@H](CC3CCCCC3)C(O
    )=O; c1ccc(cc1)COC(=O)NC(CC2CCCCC2)C(=O)
    C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O
    )NC(CC3CCCCC3)C(=O)O; NC(=N)NCCC[CH](NC(
    =O)C(=O)[CH](CC1CCCCC1)NC(=O)OCc2ccccc2)
    C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CC3CCCCC3
    )C(O)=O    		 4-[2-(3-BENZYLOXYCARBONYLAMINO-4-CYCLOHEXYL-1-HYDROXY-2-OXO-BUTYLAMINO)-5-GUANIDINO-PENTANOYLAMINO]-4-(1-CARBOXY-2-CYCLOHEXYL-ETHYLCARBAMOYL)-BUTYRIC ACID
    18385 DKU
    CHEMBL5280875    		 2 C25 H20 N2 O2 InChI=1S/C25H20N2O2/c1-17
    -11-13-22-21(15-17)26-24(
    27(22)19-7-3-2-4-8-19)14-
    12-18-16-29-23-10-6-5-9-2
    0(23)25(18)28/h2-11,13,15
    -16H,12,14H2,1H3;
    HMWKWNLDAUQIGF-UHFFFAOYSA-N    		 Cc1ccc2c(c1)nc(n2c3ccccc3)CCC4=COc5ccccc
    5C4=O; Cc1ccc2n(c(CCC3=COc4ccccc4C3=O)nc
    2c1)c5ccccc5    		 3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one
    18386 DKV 1 C22 H21 Cl F2 N2 O3 InChI=1S/C22H21ClF2N2O3/c
    23-16-4-2-1-3-14(16)20(30
    -12-13-5-8-22(24,25)9-6-1
    3)18-11-17-19(27-18)15(21
    (28)29)7-10-26-17/h1-4,7,
    10-11,13,20,27H,5-6,8-9,1
    2H2,(H,28,29)/t20-/m0/s1;
    OZTBUBVWGCXOMR-FQEVSTJZSA-N    		 c1ccc(c(c1)[C@@H](c2cc3c([nH]2)c(ccn3)C(
    =O)O)OCC4CCC(CC4)(F)F)Cl; c1ccc(c(c1)C(c
    2cc3c([nH]2)c(ccn3)C(=O)O)OCC4CCC(CC4)(F
    )F)Cl; OC(=O)c1ccnc2cc([nH]c12)[CH](OCC3
    CCC(F)(F)CC3)c4ccccc4Cl; OC(=O)c1ccnc2cc
    ([nH]c12)[C@@H](OCC3CCC(F)(F)CC3)c4ccccc
    4Cl; c2(nc1c(C(=O)O)ccnc1c2)C(c3ccccc3Cl
    )OCC4CCC(F)(CC4)F    		 2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
    18387 DKW 1 C13 H14 N6 O4 InChI=1S/C13H14N6O4/c1-2-
    3-15-12(22)9-7(20)8(21)13
    (23-9)19-5-18-6-10(14)16-
    4-17-11(6)19/h1,4-5,7-9,1
    3,20-21H,3H2,(H,15,22)(H2
    ,14,16,17)/t7-,8+,9-,13+/
    m0/s1;
    YDTVWSYKLQAQHX-QRIDJOKKSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)
    [C@H]3O)C(=O)NCC#C; C#CCNC(=O)[C@@H]1[C@
    H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O; N
    c1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)
    C(=O)NCC#C; C#CCNC(=O)C1C(C(C(O1)n2cnc3c
    2ncnc3N)O)O    		 (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-prop-2-ynyl-oxolane-2-carboxamide;
    6-CARBOXYMETHYLURACIL
    18388 DKX
    ZINC000049071938    		 1 C10 H13 F N2 O6 InChI=1S/C10H13FN2O6/c11-
    6-7(16)4(3-14)19-9(8(6)17
    )13-2-1-5(15)12-10(13)18/
    h1-2,4,6-9,14,16-17H,3H2,
    (H,12,15,18)/t4-,6+,7-,8-
    ,9-/m1/s1;
    QGWLQEMDCINRKW-PMPOVCSBSA-N    		 C1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)F)O;
    OC[CH]1O[CH]([CH](O)[CH](F)[CH]1O)N2C=CC
    (=O)NC2=O; OC[C@H]1O[C@H]([C@H](O)[C@@H]
    (F)[C@@H]1O)N2C=CC(=O)NC2=O; C1=CN(C(=O)
    NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2
    )CO)O)F)O    		 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione;
    1-(3-deoxy-3-fluoro-beta-D-glucosyl)pyrimidine-2,4(1H,3H)-dione;
    1-(3-deoxy-3-fluoro-D-glucosyl)pyrimidine-2,4(1H,3H)-dione;
    1-(3-deoxy-3-fluoro-glucosyl)pyrimidine-2,4(1H,3H)-dione
    18389 DKY
    ZINC000049070572    		 1 C17 H18 F N3 O6 InChI=1S/C17H18FN3O6/c18-
    12-13(23)10(8-22)27-16(14
    (12)24)21-7-6-11(20-17(21
    )26)19-15(25)9-4-2-1-3-5-
    9/h1-7,10,12-14,16,22-24H
    ,8H2,(H,19,20,25,26)/t10-
    ,12+,13-,14-,16-/m1/s1;
    PUCZITRLESUWFB-PBEGBBSFSA-N    		 OC[C@H]1O[C@H]([C@H](O)[C@@H](F)[C@@H]1O
    )N2C=CC(=NC2=O)NC(=O)c3ccccc3; c1ccc(cc1
    )C(=O)NC2=NC(=O)N(C=C2)C3C(C(C(C(O3)CO)O
    )F)O; c1ccc(cc1)C(=O)NC2=NC(=O)N(C=C2)[C
    @H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)F)
    O; OC[CH]1O[CH]([CH](O)[CH](F)[CH]1O)N2C
    =CC(=NC2=O)NC(=O)c3ccccc3    		 1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)-4-[(phenylcarbonyl)amino]pyrimidin-2(1H)-one
    18390 DKZ
    ZINC000049070576    		 1 C10 H14 F N3 O5 InChI=1S/C10H14FN3O5/c11-
    6-7(16)4(3-15)19-9(8(6)17
    )14-2-1-5(12)13-10(14)18/
    h1-2,4,6-9,15-17H,3H2,(H2
    ,12,13,18)/t4-,6+,7-,8-,9
    -/m1/s1;
    AGFREDUIXIMAKC-PMPOVCSBSA-N    		 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[C
    H](F)[CH]2O; C1=CN(C(=O)N=C1N)C2C(C(C(C(
    O2)CO)O)F)O; C1=CN(C(=O)N=C1N)[C@H]2[C@@
    H]([C@H]([C@@H]([C@H](O2)CO)O)F)O; NC1=N
    C(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C
    @H](F)[C@H]2O    		 4-amino-1-(3-deoxy-3-fluoro-beta-D-glucopyranosyl)pyrimidin-2(1H)-one;
    4-amino-1-(3-deoxy-3-fluoro-beta-D-glucosyl)pyrimidin-2(1H)-one;
    4-amino-1-(3-deoxy-3-fluoro-D-glucosyl)pyrimidin-2(1H)-one;
    4-amino-1-(3-deoxy-3-fluoro-glucosyl)pyrimidin-2(1H)-one
    18391 DL0
    CHEMBL5274332    		 2 C25 H19 Cl N2 O2 InChI=1S/C25H19ClN2O2/c1-
    16-7-10-22-21(13-16)27-24
    (28(22)19-5-3-2-4-6-19)12
    -8-17-15-30-23-11-9-18(26
    )14-20(23)25(17)29/h2-7,9
    -11,13-15H,8,12H2,1H3;
    UXCWAAKUKNXUNL-UHFFFAOYSA-N    		 Cc1ccc2n(c(CCC3=COc4ccc(Cl)cc4C3=O)nc2c1
    )c5ccccc5; Cc1ccc2c(c1)nc(n2c3ccccc3)CCC
    4=COc5ccc(cc5C4=O)Cl    		 6-chloranyl-3-[2-(5-methyl-1-phenyl-benzimidazol-2-yl)ethyl]chromen-4-one
    18392 DL1
    CHEMBL256713
    ZINC000029046611    		 4 C20 H21 N5 O3 InChI=1S/C20H21N5O3/c1-27
    -19-13-14(25-9-11-28-12-1
    0-25)5-6-17(19)23-20(26)1
    8-4-2-3-15(22-18)16-7-8-2
    1-24-16/h2-8,13H,9-12H2,1
    H3,(H,21,24)(H,23,26);
    RAFFLDOJXQAJPF-UHFFFAOYSA-N    		 COc1cc(ccc1NC(=O)c2cccc(n2)c3ccn[nH]3)N4
    CCOCC4; COc1cc(ccc1NC(=O)c2cccc(n2)c3[nH
    ]ncc3)N4CCOCC4; C1COCCN1c2ccc(c(c2)OC)NC
    (=O)c3cccc(n3)c4nncc4    		 N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
    18393 DL2 1 C18 H17 Cl N2 O4 InChI=1S/C18H17ClN2O4/c19
    -13-6-5-12(20-17(13)23)11
    -16(22)21-9-7-18(8-10-21)
    24-14-3-1-2-4-15(14)25-18
    /h1-4,6H,5,7-11H2;
    PBLFEEIOVIDZSW-UHFFFAOYSA-N    		 c1ccc2c(c1)OC3(O2)CCN(CC3)C(=O)CC4=NC(=O
    )C(=CC4)Cl; ClC1=CCC(=NC1=O)CC(=O)N2CCC3
    (CC2)Oc4ccccc4O3    		 5-chloranyl-2-(2-oxidanylidene-2-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethyl)-3~{H}-pyridin-6-one
    18394 DL3
    CHEMBL4472979
    ZINC000584905549    		 1 C30 H39 Cl N6 O4 S2 InChI=1S/C30H39ClN6O4S2/c
    1-32-30-34-19-16-26(35-30
    )22-36(20-24-14-17-33-18-
    15-24)42(38,39)28-10-12-2
    9(13-11-28)43(40,41)37(27
    -4-2-3-5-27)21-23-6-8-25(
    31)9-7-23/h6-13,16,19,24,
    27,33H,2-5,14-15,17-18,20
    -22H2,1H3,(H,32,34,35);
    FWBBCSKXUXMTJY-UHFFFAOYSA-N    		 CNc1nccc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(c
    c3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)n1
    ; CNc1nccc(n1)CN(CC2CCNCC2)S(=O)(=O)c3cc
    c(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5    		 ~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-[[2-(methylamino)pyrimidin-4-yl]methyl]-~{N}4-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
    18395 DL4
    CHEMBL1232254
    ZINC000058631607    		 1 C27 H42 O3 InChI=1S/C27H42O3/c1-17(6
    -5-7-18(2)25(29)30)22-10-
    11-23-21-9-8-19-16-20(28)
    12-14-26(19,3)24(21)13-15
    -27(22,23)4/h16-18,21-24H
    ,5-15H2,1-4H3,(H,29,30)/t
    17-,18-,21+,22-,23+,24+,2
    6+,27-/m1/s1;
    PSXQJZDFWDKBIP-MNVVPKPGSA-N    		 CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CCC4=CC(
    =O)CCC34C)C; C[CH](CCC[CH](C)C(O)=O)[CH]
    1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC
    [C]12C; C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1
    CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O
    )CC[C@]34C)C; O=C(O)C(C)CCCC(C)C2CCC1C4C
    (CCC12C)C3(C(=CC(=O)CC3)CC4)C; C[C@H](CC
    C[C@@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC
    C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C    		 (14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid
    18396 DL5
    ZINC000584905553    		 2 C17 H19 N8 O18 P3 InChI=1S/C17H19N8O18P3/c1
    8-14-11-15(20-4-19-14)22(
    5-21-11)16-13-12(8(40-16)
    3-39-46(37,38)43-45(35,36
    )6-44(32,33)34)41-17(42-1
    3)9(24(28)29)1-7(23(26)27
    )2-10(17)25(30)31/h1-2,4-
    5,8,12-13,16H,3,6H2,(H,26
    ,27)(H,35,36)(H,37,38)(H2
    ,18,19,20)(H2,32,33,34)/t
    8-,12-,13-,16-/m1/s1;
    WOUJMFLAWZHYLK-KWDXPJCYSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)O[P](O)(=O)C[P](O)(O)=O)[C@H]4O[C]5(O[
    C@@H]34)C(=C[C@@](C=C5[N+]([O-])=O)=[N+]
    (O)[O-])[N+]([O-])=O; c1nc(c2c(n1)n(cn2)
    [C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)OP
    (=O)(CP(=O)(O)O)O)OC5(O4)C(=CC(=[N+](O)[
    O-])C=C5[N+](=O)[O-])[N+](=O)[O-])N; Nc1
    ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P]
    (O)(=O)C[P](O)(O)=O)[CH]4O[C]5(O[CH]34)C
    (=C[C](C=C5[N+]([O-])=O)=[N+](O)[O-])[N+
    ]([O-])=O; c1nc(c2c(n1)n(cn2)C3C4C(C(O3)
    COP(=O)(O)OP(=O)(CP(=O)(O)O)O)OC5(O4)C(=
    CC(=[N+](O)[O-])C=C5[N+](=O)[O-])[N+](=O
    )[O-])N    		 Spiro(2,4,6-trinitrobenzene[1,2a]-O2',O3'-methylene-adenosine (beta,gamma-methylene)triphosphate;
    TNP-AMPPCP
    18397 DL6
    CHEMBL1232255
    ZINC000016052027    		 1 C8 H14 N4 O6 InChI=1S/C8H14N4O6/c9-12-
    10-1-4(14)11-8-7(17)6(16)
    5(15)3(2-13)18-8/h3,5-8,1
    3,15-17H,1-2H2,(H,11,14)/
    t3-,5-,6+,7-,8-/m1/s1;
    ACLUEOOMMLAETN-RHROMQPHSA-N    		 OC[CH]1O[CH](NC(=O)CN=[N+]=[N-])[CH](O)[
    CH](O)[CH]1O; C([C@@H]1[C@H]([C@@H]([C@H
    ]([C@@H](O1)NC(=O)CN=[N+]=[N-])O)O)O)O;
    C(C1C(C(C(C(O1)NC(=O)CN=[N+]=[N-])O)O)O)
    O; OC[C@H]1O[C@@H](NC(=O)CN=[N+]=[N-])[C
    @H](O)[C@@H](O)[C@@H]1O; O=C(NC1OC(C(O)C
    (O)C1O)CO)C/N=[N+]=[N-]    		 N-(azidoacetyl)-beta-D-glucopyranosylamine;
    2-AZIDO-N-((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YL)ACETAMIDE;
    N-AZIDOACETYL-BETA-D-GLUCOPYRANOSYLAMINE;
    N-(azidoacetyl)-beta-D-glucosylamine;
    N-(azidoacetyl)-D-glucosylamine;
    N-(azidoacetyl)-glucosylamine
    18398 DL7
    ZINC000058631608    		 1 C27 H42 O3 InChI=1S/C27H42O3/c1-17(6
    -5-7-18(2)25(29)30)22-10-
    11-23-21-9-8-19-16-20(28)
    12-14-26(19,3)24(21)13-15
    -27(22,23)4/h9,17-19,22-2
    4H,5-8,10-16H2,1-4H3,(H,2
    9,30)/t17-,18-,19+,22-,23
    +,24+,26+,27-/m1/s1;
    SQTAVUCHOVVOFD-QAIVWSEESA-N    		 CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2=CCC4C3(
    CCC(=O)C4)C)C; C[C@H](CCC[C@@H](C)C(=O)O
    )[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@
    H]4[C@@]3(CCC(=O)C4)C)C; O=C(O)C(C)CCCC(
    C)C4C3(CCC1C(=CCC2CC(=O)CCC12C)C3CC4)C;
    C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2C3=CC
    [CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C; C[C@H
    ](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC
    [C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C    		 (5beta,14beta,17alpha,25R)-3-oxocholest-7-en-26-oic acid
    18399 DL8
    CHEMBL1232257
    ZINC000016052408    		 1 C16 H20 N4 O6 InChI=1S/C16H20N4O6/c21-8
    -11-13(23)14(24)15(25)16(
    26-11)17-12(22)7-20-6-10(
    18-19-20)9-4-2-1-3-5-9/h1
    -6,11,13-16,21,23-25H,7-8
    H2,(H,17,22)/t11-,13-,14+
    ,15-,16-/m1/s1;
    NWFJPPOXTYDHDB-YMILTQATSA-N    		 c1ccc(cc1)c2cn(nn2)CC(=O)N[C@H]3[C@@H]([
    C@H]([C@@H]([C@H](O3)CO)O)O)O; O=C(NC1OC
    (C(O)C(O)C1O)CO)Cn3nnc(c2ccccc2)c3; c1cc
    c(cc1)c2cn(nn2)CC(=O)NC3C(C(C(C(O3)CO)O)
    O)O; OC[C@H]1O[C@@H](NC(=O)Cn2cc(nn2)c3c
    cccc3)[C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1
    O[CH](NC(=O)Cn2cc(nn2)c3ccccc3)[CH](O)[C
    H](O)[CH]1O    		 N-[(4-PHENYL-1H-1,2,3-TRIAZOL-1-YL)ACETYL]-BETA-D-GLUCOPYRANOSYLAMINE
    18400 DL9
    CHEMBL4803131    		 2 C31 H35 N O2 InChI=1S/C31H35NO2/c33-22
    -4-7-30(25-5-2-1-3-6-25)3
    1(27-12-16-29(34)17-13-27
    )26-10-8-23(9-11-26)24-18
    -20-32(21-19-24)28-14-15-
    28/h1-3,5-6,8-13,16-17,24
    ,28,33-34H,4,7,14-15,18-2
    2H2/b31-30+;
    QLPDYHPRQYYVTE-NVQSTNCTSA-N    		 OCCCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(cc3)
    C4CCN(CC4)C5CC5; OCCCC(/c1ccccc1)=C(\c2c
    cc(O)cc2)c3ccc(cc3)C4CCN(CC4)C5CC5; c1cc
    c(cc1)C(=C(c2ccc(cc2)C3CCN(CC3)C4CC4)c5c
    cc(cc5)O)CCCO; c1ccc(cc1)/C(=C(\c2ccc(cc
    2)C3CCN(CC3)C4CC4)/c5ccc(cc5)O)/CCCO    		 (E)-4-(1-(4-(1-cyclopropylpiperidin-4-yl)phenyl)-5-hydroxy-2-phenylpent-1-en-1-yl)phenol
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

    • lydsfumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218